3-[(2-Methoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one - ≥95% , CAS No.343618-27-9

CAS: 343618-27-9 Cat. No.: M1062169 Molecular Weight: 298.400 EC Number: 976-337-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1CN2C(=O)C3=CC=CC=C3NC2=S
• IUPAC Name: 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
• InChIKey: VACPJKGZPPGKRO-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O2S/c1-20-14-9-5-2-6-11(14)10-18-15(19)12-7-3-4-8-13(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21)
• Molecular Weight: 298.400

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: Phenoxy compounds Anisoles Methoxybenzenes 2-Thiopyrimidines Alkyl aryl ethers Pyrimidones Pyrimidinethiones Vinylogous amides Heteroaromatic compounds Lactams Thioureas Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Pyrimidinethione - Pyrimidone - 2-thiopyrimidine - Thiopyrimidine - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Thiourea - Lactam - Azacycle - Ether - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 298.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 298.078 Da
• Monoisotopic Mass: 298.078 Da
• Topological Polar Surface Area: 73.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 415.000
• 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