3-(3-Chloro-4-fluorophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one - ≥95% , CAS No.661477-74-3

CAS: 661477-74-3 Cat. No.: C960362 Molecular Weight: 306.700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(C(=S)N2)C3=CC(=C(C=C3)F)Cl
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
• InChIKey: BCOXEAWOVMTZFB-UHFFFAOYSA-N
• INCHI: 1S/C14H8ClFN2OS/c15-10-7-8(5-6-11(10)16)18-13(19)9-3-1-2-4-12(9)17-14(18)20/h1-7H,(H,17,20)
• Molecular Weight: 306.700

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: Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Chlorobenzene - 2-thiopyrimidine - Fluorobenzene - Halobenzene - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Thiourea - Lactam - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organosulfur 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: 306.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 306.003 Da
• Monoisotopic Mass: 306.003 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 422.000
• 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