2-methyl-3-(1H-pyrrol-1-yl)-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one , CAS No.379244-95-8

CAS: 379244-95-8 Cat. No.: M1276971 Molecular Weight: 313.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1N4C=CC=C4
• IUPAC Name: 2-methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
• InChIKey: IKKGAMCUKQOJMU-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3OS2/c1-10-16-14-13(11(9-21-14)12-5-4-8-20-12)15(19)18(10)17-6-2-3-7-17/h2-9H,1H3
• Molecular Weight: 313.4

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 Pyrimidones Substituted pyrroles Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bithiophene - Thienopyrimidine - Pyrimidone - Pyrimidine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Thiophene - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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: 313.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 313.034 Da
• Monoisotopic Mass: 313.034 Da
• Topological Polar Surface Area: 94.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 464.000
• 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