[(6-Methylthieno[2,3-d]pyrimidin-4-yl)thio]acetic acid , CAS No.890014-20-7

CAS: 890014-20-7 Cat. No.: M668875 Molecular Weight: 240.3 PubChem CID: 4737003

Synonyms

[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetic acid | 2-((6-Methylthieno[2,3-d]pyrimidin-4-yl)thio)acetic acid | 2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid | CHEMBRDG-BB 9024416 | BDBM50539231 | MFCD06255219 | AKOS002598053 | SDCCGSBI-0

Storage

Room temperature

Specifications

Synonyms

[(6-methylthieno[2, 3-d]pyrimidin-4-yl)thio]acetic acid | 2-((6-Methylthieno[2, 3-d]pyrimidin-4-yl)thio)acetic acid | 2-(6-methylthieno[2, 3-d]pyrimidin-4-yl)sulfanylacetic acid | CHEMBRDG-BB 9024416 | BDBM50539231 | MFCD06255219 | AKOS002598053 | SDCCGSBI-0

Storage

Room temperature

Product Properties

• ALogP: 2.4

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(S1)N=CN=C2SCC(=O)O
• IUPAC Name: 2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
• InChIKey: UADAVIOFIOBDAS-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O2S2/c1-5-2-6-8(14-3-7(12)13)10-4-11-9(6)15-5/h2,4H,3H2,1H3,(H,12,13)
• Isomeric SMILES: CC1=CC2=C(S1)N=CN=C2SCC(=O)O
• PubChem CID: 4737003
• Molecular Weight: 240.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: 2,3,5-trisubstituted thiophenes Alkylarylthioethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - 2,3,5-trisubstituted thiophene - Alkylarylthioether - Pyrimidine - Thiophene - Heteroaromatic compound - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NOTUM Tchem Palmitoleoyl-protein carboxylesterase NOTUM (1 Activities)

Discover Target: NOTUM

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CSNK2B Tbio Casein kinase II (1406 Activities)

Discover Target: CSNK2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 240.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 240.003 Da
• Monoisotopic Mass: 240.003 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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