N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-(isopropylsulfanyl)acetamide , CAS No.338959-72-1

CAS: 338959-72-1 Cat. No.: N951023 Peso molecular: 313.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)SCC(=O)NC1=NC=C2CCC3=CC=CC=C3C2=N1
• IUPAC Name: N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propan-2-ylsulfanylacetamide
• InChIKey: FOQBPBYBUJWXRK-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3OS/c1-11(2)22-10-15(21)19-17-18-9-13-8-7-12-5-3-4-6-14(12)16(13)20-17/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19,20,21)
• Peso molecular: 313.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Naphthalenes N-arylamides Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Quinazoline - N-arylamide - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Thioether - Sulfenyl compound - Azacycle - Dialkylthioether - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 313.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 313.125 Da
• Monoisotopic Mass: 313.125 Da
• Topological Polar Surface Area: 80.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 390.000
• 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