8-chloro-2-mercapto-3-phenylquinazolin-4(3H)-one , CAS No.429625-88-7

CAS: 429625-88-7 Cat. No.: C1315406 PubChem CID: 883664

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C(=O)C3=C(C(=CC=C3)Cl)NC2=S
• IUPAC Name: 8-chloro-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
• InChIKey: MQQCBJYDALETDN-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClN2OS/c15-11-8-4-7-10-12(11)16-14(19)17(13(10)18)9-5-2-1-3-6-9/h1-8H,(H,16,19)
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(C(=CC=C3)Cl)NC2=S
• PubChem CID: 883664

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: 2-Thiopyrimidines Pyrimidones Pyrimidinethiones Aryl chlorides Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactams Thioureas Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - 2-thiopyrimidine - Thiopyrimidine - Pyrimidone - Pyrimidinethione - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 288.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 288.012 Da
• Monoisotopic Mass: 288.012 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 384.000
• 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