3-(2,4-dichloro-5-isopropoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone , CAS No.339015-10-0

CAS: 339015-10-0 Cat. No.: D1261179 Peso molecular: 381.28 PubChem CID: 1484193

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(C)OC1=C(C=C(C(=C1)N2C(=O)C3=CC=CC=C3NC2=S)Cl)Cl
• IUPAC Name: 3-(2,4-dichloro-5-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
• InChIKey: CEGNLJHYGLJTJL-UHFFFAOYSA-N
• INCHI: 1S/C17H14Cl2N2O2S/c1-9(2)23-15-8-14(11(18)7-12(15)19)21-16(22)10-5-3-4-6-13(10)20-17(21)24/h3-9H,1-2H3,(H,20,24)
• Isómeros SMILES: CC(C)OC1=C(C=C(C(=C1)N2C(=O)C3=CC=CC=C3NC2=S)Cl)Cl
• PubChem CID: 1484193
• Peso molecular: 381.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Dichlorobenzenes Phenol ethers Phenoxy compounds Pyrimidinethiones Alkyl aryl ethers 2-Thiopyrimidines Pyrimidones Aryl chlorides Heteroaromatic compounds Vinylogous amides Lactams Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - 2-thiopyrimidine - Chlorobenzene - Thiopyrimidine - Halobenzene - Pyrimidinethione - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Thiourea - Lactam - Azacycle - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 381.300 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 380.015 Da
• Monoisotopic Mass: 380.015 Da
• Topological Polar Surface Area: 73.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 505.000
• 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