2-(2-Oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one , CAS No.379239-15-3

CAS: 379239-15-3 Cat. No.: O934496 Molecular Weight: 417.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCN1C(=O)C2=C(N=C1SCC(=O)N3CCCC3)SC=C2C4=CC=CS4
• IUPAC Name: 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
• InChIKey: WIAQMSKCJLRDTR-UHFFFAOYSA-N
• INCHI: 1S/C19H19N3O2S3/c1-2-7-22-18(24)16-13(14-6-5-10-25-14)11-26-17(16)20-19(22)27-12-15(23)21-8-3-4-9-21/h2,5-6,10-11H,1,3-4,7-9,12H2
• Molecular Weight: 417.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Bi- and oligothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Bi- and oligothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Bi- and oligothiophenes
• Alternative Parents: Thienopyrimidines N-acylpyrrolidines Pyrimidones Alkylarylthioethers Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bithiophene - Thienopyrimidine - Aryl thioether - N-acylpyrrolidine - Pyrimidone - Alkylarylthioether - Pyrimidine - Pyrrolidine - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Lactam - Carboxamide group - Thioether - Carboxylic acid derivative - Sulfenyl compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
• 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: 417.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 417.064 Da
• Monoisotopic Mass: 417.064 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 636.000
• 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