2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-(2-((trifluoromethyl)thio)phenyl)acetamide , CAS No.473445-31-7

CAS: 473445-31-7 Cat. No.: O958366 Molecular Weight: 381.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)NC(C(=O)N2)CC(=O)NC3=CC=CC=C3SC(F)(F)F
• IUPAC Name: 2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
• InChIKey: BDTGDLYJFMFIHW-UHFFFAOYSA-N
• INCHI: 1S/C17H14F3N3O2S/c18-17(19,20)26-14-8-4-3-7-12(14)22-15(24)9-13-16(25)23-11-6-2-1-5-10(11)21-13/h1-8,13,21H,9H2,(H,22,24)(H,23,25)
• Molecular Weight: 381.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Anilides Thiophenol ethers N-arylamides Secondary alkylarylamines Alkylarylthioethers Trihalomethanes Secondary carboxylic acid amides Lactams Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Anilide - Aryl thioether - Thiophenol ether - N-arylamide - Secondary aliphatic/aromatic amine - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Lactam - Trihalomethane - Secondary carboxylic acid amide - Secondary amine - Thioether - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Alkyl fluoride - Halomethane - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 381.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 381.076 Da
• Monoisotopic Mass: 381.076 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 532.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1