2-((4-Hydroxyquinazolin-2-yl)thio)-1-morpholinoethanone - ≥98% , CAS No.51487-25-3

CAS: 51487-25-3 Cat. No.: H1032124 Molecular Weight: 305.36 PubChem CID: 135403571

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)CSC2=NC3=CC=CC=C3C(=O)N2
• IUPAC Name: 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3H-quinazolin-4-one
• InChIKey: WXOUBDUZBCHZDD-UHFFFAOYSA-N
• INCHI: 1S/C14H15N3O3S/c18-12(17-5-7-20-8-6-17)9-21-14-15-11-4-2-1-3-10(11)13(19)16-14/h1-4H,5-9H2,(H,15,16,19)
• Isomeric SMILES: C1COCCN1C(=O)CSC2=NC3=CC=CC=C3C(=O)N2
• PubChem CID: 135403571
• Molecular Weight: 305.36

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: Alkylarylthioethers Pyrimidones Benzenoids Morpholines Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Dialkyl ethers Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Aryl thioether - Pyrimidone - Alkylarylthioether - Morpholine - Oxazinane - Pyrimidine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen 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: 305.350 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 305.083 Da
• Monoisotopic Mass: 305.083 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 449.000
• 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