N-(2-hydroxyethyl)-4-{[(4-hydroxyquinazolin-2-yl)sulfanyl]methyl}benzamide , CAS No.326888-24-8

CAS: 326888-24-8 Cat. No.: N932763 Molecular Weight: 355.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)NC(=N2)SCC3=CC=C(C=C3)C(=O)NCCO
• IUPAC Name: N-(2-hydroxyethyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide
• InChIKey: GUDWUJCGSHWSQR-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3O3S/c22-10-9-19-16(23)13-7-5-12(6-8-13)11-25-18-20-15-4-2-1-3-14(15)17(24)21-18/h1-8,22H,9-11H2,(H,19,23)(H,20,21,24)
• Molecular Weight: 355.400

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: Benzamides N-acylethanolamines Benzoyl derivatives Pyrimidones Alkylarylthioethers Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides 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 - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Alkanolamine - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Alcohol - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - 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: 355.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 355.099 Da
• Monoisotopic Mass: 355.099 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 518.000
• 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