N-cyclopentyl-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide , CAS No.876886-49-6

CAS: 876886-49-6 Cat. No.: N935246 Molecular Weight: 307.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(S1)N=CN=C2SCC(=O)NC3CCCC3
• IUPAC Name: N-cyclopentyl-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
• InChIKey: ICODCPFGBIGLBN-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3OS2/c1-9-6-11-13(15-8-16-14(11)20-9)19-7-12(18)17-10-4-2-3-5-10/h6,8,10H,2-5,7H2,1H3,(H,17,18)
• Molecular Weight: 307.400

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 Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen 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 - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 307.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 307.081 Da
• Monoisotopic Mass: 307.081 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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