3-methyl-2-(2-propynylsulfanyl)thieno[3,2-d]pyrimidin-4(3H)-one , CAS No.338779-13-8

CAS: 338779-13-8 Cat. No.: M951570 Peso molecular: 236.31 PubChem CID: 3812789

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=O)C2=C(C=CS2)N=C1SCC#C
• IUPAC Name: 3-methyl-2-prop-2-ynylsulfanylthieno[3,2-d]pyrimidin-4-one
• InChIKey: QPRLWZDTUYIREB-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2OS2/c1-3-5-15-10-11-7-4-6-14-8(7)9(13)12(10)2/h1,4,6H,5H2,2H3
• Isómeros SMILES: CN1C(=O)C2=C(C=CS2)N=C1SCC#C
• PubChem CID: 3812789
• Peso molecular: 236.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Pyrimidones Alkylarylthioethers Thiophenes Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Acetylides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Thiophene - Heteroaromatic compound - Lactam - Acetylide - Thioether - Sulfenyl compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 236.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 236.008 Da
• Monoisotopic Mass: 236.008 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 358.000
• 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