4-{[2-(4-Morpholinyl)-2-oxoethyl]thio}-2-phenyl-5,6,7,8-tetrahydroquinazoline , CAS No.654635-85-5

CAS: 654635-85-5 Cat. No.: M1230173 Molecular Weight: 369.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C(=NC(=N2)C3=CC=CC=C3)SCC(=O)N4CCOCC4
• IUPAC Name: 1-morpholin-4-yl-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
• InChIKey: LFYLXGDMELEHEI-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3O2S/c24-18(23-10-12-25-13-11-23)14-26-20-16-8-4-5-9-17(16)21-19(22-20)15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2
• Molecular Weight: 369.5

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 Pyrimidines and pyrimidine derivatives Morpholines Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyrimidine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organosulfur 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: 369.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 369.151 Da
• Monoisotopic Mass: 369.151 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 466.000
• 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