3-(3-methoxybenzyl)-2-thioxo-2,3-dihydro[1]benzofuro[3,2-d]pyrimidin-4(1H)-one , CAS No.892300-30-0

CAS: 892300-30-0 Cat. No.: M1018955 Molecular Weight: 338.39 PubChem CID: 16043777

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)CN2C(=O)C3=C(C4=CC=CC=C4O3)NC2=S
• IUPAC Name: 3-[(3-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
• InChIKey: HYGINYJKDVFMEG-UHFFFAOYSA-N
• INCHI: 1S/C18H14N2O3S/c1-22-12-6-4-5-11(9-12)10-20-17(21)16-15(19-18(20)24)13-7-2-3-8-14(13)23-16/h2-9H,10H2,1H3,(H,19,24)
• Isomeric SMILES: COC1=CC=CC(=C1)CN2C(=O)C3=C(C4=CC=CC=C4O3)NC2=S
• PubChem CID: 16043777
• Molecular Weight: 338.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Anisoles Methoxybenzenes Phenoxy compounds Pyrimidinethiones 2-Thiopyrimidines Alkyl aryl ethers Pyrimidones Heteroaromatic compounds Furans Vinylogous amides Lactams Thioureas Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Furan - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Oxacycle - Ether - Azacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 338.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 338.073 Da
• Monoisotopic Mass: 338.073 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 514.000
• 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