1-Oxo-2-benzothiopyran-3-carboxylic acid methyl ester, also known as **methyl 2-oxo-2H-1-benzothiopyran-3-carboxylate** or **methyl 3-benzoylthiophene-2-carboxylate**, is a heterocyclic organic compound. Here's a breakdown of its structure and potential significance in research:
**Structure:**
* **Benzothiopyran core:** The molecule features a fused ring system containing a benzene ring and a thiopyran ring (a six-membered ring with one sulfur atom).
* **Keto group:** A carbonyl group (C=O) is present at position 1 of the thiopyran ring.
* **Carboxylic acid methyl ester:** A methyl ester (COOCH3) is attached at position 3 of the thiopyran ring.
**Importance in Research:**
This compound is a potential starting material or intermediate in organic synthesis and medicinal chemistry. Here's why:
* **Versatile building block:** The presence of the keto group and the ester functionality allows for various chemical modifications and transformations, making it a valuable building block for the synthesis of other complex molecules.
* **Potential biological activity:** Heterocyclic compounds like benzothiopyrans have shown various biological activities, including antibacterial, antifungal, and anti-inflammatory properties. This specific compound could be a lead compound for the development of new drugs or therapeutic agents.
* **Exploration of structure-activity relationships:** Researchers may synthesize derivatives of this compound by modifying the substituents on the benzene ring or the thiopyran ring. By studying the effects of these modifications on biological activity, researchers can gain insights into structure-activity relationships and optimize the compound for desired applications.
**Specific Research Applications:**
While specific research applications may vary, this compound could be relevant in the following areas:
* **Antimicrobial drug discovery:** Exploring its potential as an antibacterial or antifungal agent.
* **Anti-inflammatory drug discovery:** Investigating its potential to inhibit inflammation.
* **Synthesis of new materials:** As a building block for novel polymers, catalysts, or other functional materials.
**Further Research:**
To fully understand the importance of 1-oxo-2-benzothiopyran-3-carboxylic acid methyl ester, more research is needed to:
* **Determine its biological activities.**
* **Synthesize and evaluate its derivatives.**
* **Investigate its potential applications in different fields.**
**Note:** Information on the exact research applications of this specific compound might be limited due to its relative obscurity. However, its structural features and potential for modification make it a promising candidate for future investigation in diverse areas of research.
ID Source | ID |
---|---|
PubMed CID | 345568 |
CHEMBL ID | 1604364 |
CHEBI ID | 107906 |
Synonym |
---|
AKOS002183724 |
methyl 1-oxo-1h-isothiochromene-3-carboxylate |
methyl 1-oxoisothiochromene-3-carboxylate |
IFLAB1_005886 |
MLS000085563 |
smr000020498 |
nsc403269 |
nsc-403269 |
AP-906/42288221 |
IDI1_011289 |
CHEBI:107906 |
HMS1428L12 |
AB00413244-03 |
HMS2163L14 |
CCG-25169 |
F1470-0040 |
500779-37-3 |
HMS3314C21 |
CHEMBL1604364 |
1-oxo-2-benzothiopyran-3-carboxylic acid methyl ester |
Q27186250 |
STL515125 |
Class | Description |
---|---|
organic heterobicyclic compound | |
organosulfur heterocyclic compound | |
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res] |
Protein | Taxonomy | Measurement | Average (µ) | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
---|---|---|---|---|---|---|---|
aldehyde dehydrogenase 1 family, member A1 | Homo sapiens (human) | Potency | 39.8107 | 0.0112 | 12.4002 | 100.0000 | AID1030 |
P53 | Homo sapiens (human) | Potency | 12.5893 | 0.0731 | 9.6858 | 31.6228 | AID504706 |
15-hydroxyprostaglandin dehydrogenase [NAD(+)] isoform 1 | Homo sapiens (human) | Potency | 17.7828 | 0.0018 | 15.6638 | 39.8107 | AID894 |
chromobox protein homolog 1 | Homo sapiens (human) | Potency | 56.2341 | 0.0060 | 26.1688 | 89.1251 | AID540317 |
flap endonuclease 1 | Homo sapiens (human) | Potency | 79.4328 | 0.1337 | 25.4129 | 89.1251 | AID588795 |
Vpr | Human immunodeficiency virus 1 | Potency | 39.8107 | 1.5849 | 19.6264 | 63.0957 | AID651644 |
muscleblind-like protein 1 isoform 1 | Homo sapiens (human) | Potency | 3.5481 | 0.0041 | 9.9625 | 28.1838 | AID2675 |
Inositol monophosphatase 1 | Rattus norvegicus (Norway rat) | Potency | 5.0119 | 1.0000 | 10.4756 | 28.1838 | AID1457 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID504812 | Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, Jul, Volume: 151, Issue:7 | A small molecule inverse agonist for the human thyroid-stimulating hormone receptor. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
AID504810 | Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, Jul, Volume: 151, Issue:7 | A small molecule inverse agonist for the human thyroid-stimulating hormone receptor. |
AID651635 | Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression | |||
AID1159607 | Screen for inhibitors of RMI FANCM (MM2) intereaction | 2016 | Journal of biomolecular screening, Jul, Volume: 21, Issue:6 | A High-Throughput Screening Strategy to Identify Protein-Protein Interaction Inhibitors That Block the Fanconi Anemia DNA Repair Pathway. |
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023] |
Timeframe | Studies, This Drug (%) | All Drugs % |
---|---|---|
pre-1990 | 0 (0.00) | 18.7374 |
1990's | 0 (0.00) | 18.2507 |
2000's | 1 (16.67) | 29.6817 |
2010's | 4 (66.67) | 24.3611 |
2020's | 1 (16.67) | 2.80 |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |
According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be weak demand-to-supply ratio for research on this compound.
| This Compound (12.35) All Compounds (24.57) |
Publication Type | This drug (%) | All Drugs (%) |
---|---|---|
Trials | 0 (0.00%) | 5.53% |
Reviews | 0 (0.00%) | 6.00% |
Case Studies | 0 (0.00%) | 4.05% |
Observational | 0 (0.00%) | 0.25% |
Other | 6 (100.00%) | 84.16% |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |