Ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate , CAS No.28831-35-8

CAS: 28831-35-8 Cat. No.: E1001843 Molecular Weight: 340.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3
• IUPAC Name: ethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate
• InChIKey: QVKXKIKQLLSBEU-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O3S/c1-2-23-16(21)12-24-18-19-15-11-7-6-10-14(15)17(22)20(18)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
• Molecular Weight: 340.400

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 Alkylarylthioethers Benzene and substituted derivatives Heteroaromatic compounds Lactams Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Aryl thioether - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Lactam - Azacycle - Carboxylic acid derivative - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - 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: 340.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 340.088 Da
• Monoisotopic Mass: 340.088 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 502.000
• 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