4-(Benzylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidine , CAS No.314261-05-7

CAS: 314261-05-7 Cat. No.: B1000998 Molecular Weight: 286.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(SC2=C1C(=NC=N2)SCC3=CC=CC=C3)C
• IUPAC Name: 4-benzylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidine
• InChIKey: LUAQTMXSZRJEHD-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2S2/c1-10-11(2)19-15-13(10)14(16-9-17-15)18-8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3
• Molecular Weight: 286.400

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: Alkylarylthioethers Pyrimidines and pyrimidine derivatives Benzene and substituted derivatives Thiophenes Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Thiophene - Heteroaromatic compound - Sulfenyl compound - Thioether - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - 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: 286.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 286.06 Da
• Monoisotopic Mass: 286.06 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 294.000
• 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