4-(((3-allyl-4-oxo-3,4-dihydroquinazolin-2-yl)thio)methyl)-N-(2-hydroxyethyl)benzamide , CAS No.315695-50-2

CAS: 315695-50-2 Cat. No.: A973883 Peso molecular: 395.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C=CCN1C(=O)C2=CC=CC=C2N=C1SCC3=CC=C(C=C3)C(=O)NCCO
• IUPAC Name: N-(2-hydroxyethyl)-4-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]benzamide
• InChIKey: UBLHJKOWWQWJFC-UHFFFAOYSA-N
• INCHI: 1S/C21H21N3O3S/c1-2-12-24-20(27)17-5-3-4-6-18(17)23-21(24)28-14-15-7-9-16(10-8-15)19(26)22-11-13-25/h2-10,25H,1,11-14H2,(H,22,26)
• Peso molecular: 395.500

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: Benzamides N-acylethanolamines Benzoyl derivatives Pyrimidones Alkylarylthioethers Heteroaromatic compounds Secondary carboxylic acid amides Lactams Sulfenyl compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Benzamide - Benzoic acid or derivatives - Aryl thioether - Benzoyl - N-acylethanolamine - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Thioether - Azacycle - Alkanolamine - Sulfenyl compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Primary alcohol - 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: 395.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 395.13 Da
• Monoisotopic Mass: 395.13 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 602.000
• 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