Stk723913 , CAS No.6344-77-0

CAS: 6344-77-0 Cat. No.: S1065207 分子式: C₁₅H₁₂N₂OS 分子量: 268.34 PubChem CID: 135408573

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3C(=O)N2
• IUPAC Name: 2-benzylsulfanyl-3H-quinazolin-4-one
• InChIKey: UGTCWCXNSKYVOL-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
• 異性体SMILES: C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3C(=O)N2
• PubChem CID: 135408573
• 分子量: 268.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Alkylarylthioethers Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Aryl thioether - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

化学的性質と物理的性質

• 分子量: 268.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 268.067 Da
• Monoisotopic Mass: 268.067 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 363.000
• 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