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· · COA & SDS available for every product · Same-day shipping on in-stock items A37 - ≥97%(HPLC) , CAS No.896795-60-1
Synonyms
CM037 | 2-[[3,4-Dihydro-4-oxo-3-[3-(1-pyrrolidinyl)propyl][1]benzothieno[3,2-d]pyrimidin-2-yl]thio]-acetic acid ethyl ester | Ethyl 2-((4-oxo-3-(3-(pyrrolidin-1-yl)propyl)-3,4-dihydrobenzo[4,5]thieno[3,2-d]pyrimidin-2-yl)thio)acetate
Storage
Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
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Why this grade ≥97%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Store at -20°C,Argon charged Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
CM037 | 2-[[3, 4-Dihydro-4-oxo-3-[3-(1-pyrrolidinyl)propyl][1]benzothieno[3, 2-d]pyrimidin-2-yl]thio]-acetic acid ethyl ester | Ethyl 2-((4-oxo-3-(3-(pyrrolidin-1-yl)propyl)-3, 4-dihydrobenzo[4, 5]thieno[3, 2-d]pyrimidin-2-yl)thio)acetate
Specifications & Purity
≥97%(HPLC)
Biochemical and Physiological Mechanisms
ALDH1A1 inhibitor (IC50= 4.6μM; Ki= 300 nM). Exhibits selectivity for ALDH1A1 over eight other ALDH isoforms. Disrupts spheroid formation and reduces cell viability of ovarian cancer cellsin vitro.
Storage
Store at -20°C, Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers Pubchem Sid 504763197 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504763197 Canonical Smiles CCOC(=O)CSC1=NC2=C(C(=O)N1CCCN3CCCC3)SC4=CC=CC=C42 IUPAC Name ethyl 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate InChIKey SKDRHRAYBYQVNU-UHFFFAOYSA-N INCHI 1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3 Isomeric SMILES CCOC(=O)CSC1=NC2=C(C(=O)N1CCCN3CCCC3)SC4=CC=CC=C42 Molecular Weight 431.57 Reaxy-Rn 28215302 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28215302&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Thienopyrimidines Subclass Not available Intermediate Tree Nodes Not available Direct Parent Thienopyrimidines Alternative Parents 1-benzothiophenes Pyrimidones Alkylarylthioethers N-alkylpyrrolidines Benzenoids Thiophenes Heteroaromatic compounds Trialkylamines Lactams Carboxylic acid esters Amino acids and derivatives Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Molecular Framework Aromatic heteropolycyclic compounds Substituents Thienopyrimidine - Benzothiophene - 1-benzothiophene - Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Benzenoid - N-alkylpyrrolidine - Heteroaromatic compound - Thiophene - Pyrrolidine - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Lactam - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solubility DMSO: 10 mg/mL, clear Molecular Weight 431.600 g/mol XLogP3 4.300 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 7 Rotatable Bond Count 9 Exact Mass 431.134 Da Monoisotopic Mass 431.134 Da Topological Polar Surface Area 116.000 Ų Heavy Atom Count 29 Formal Charge 0 Complexity 639.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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