N-(2-ethoxyphenyl)-2-(quinazolin-4-ylsulfanyl)acetamide , CAS No.721899-34-9

CAS: 721899-34-9 Cat. No.: N967845 Molecular Weight: 339.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC=C1NC(=O)CSC2=NC=NC3=CC=CC=C32
• IUPAC Name: N-(2-ethoxyphenyl)-2-quinazolin-4-ylsulfanylacetamide
• InChIKey: HQWLTDNEYDPYPF-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3O2S/c1-2-23-16-10-6-5-9-15(16)21-17(22)11-24-18-13-7-3-4-8-14(13)19-12-20-18/h3-10,12H,2,11H2,1H3,(H,21,22)
• Molecular Weight: 339.400

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: Anilides Phenoxy compounds Phenol ethers N-arylamides Alkylarylthioethers Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Anilide - Phenoxy compound - Aryl thioether - Phenol ether - N-arylamide - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen 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: 339.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 339.104 Da
• Monoisotopic Mass: 339.104 Da
• Topological Polar Surface Area: 89.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 410.000
• 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