N-(2-furylmethyl)-2-[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide , CAS No.304692-15-7

CAS: 304692-15-7 Cat. No.: N965270 Molecular Weight: 352.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=NN=C(N2C3=CC=CC=C13)SCC(=O)NCC4=CC=CO4
• IUPAC Name: N-(furan-2-ylmethyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• InChIKey: VTGXBZXLXVJLFL-UHFFFAOYSA-N
• INCHI: 1S/C18H16N4O2S/c1-12-9-16-20-21-18(22(16)15-7-3-2-6-14(12)15)25-11-17(23)19-10-13-5-4-8-24-13/h2-9H,10-11H2,1H3,(H,19,23)
• Molecular Weight: 352.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Triazolopyridines Alkylarylthioethers Methylpyridines Benzenoids Triazoles Furans Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Triazolopyridine - Aryl thioether - Methylpyridine - Alkylarylthioether - Pyridine - Benzenoid - Azole - Furan - Triazole - 1,2,4-triazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Carboxylic acid derivative - Oxacycle - Thioether - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 352.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 352.099 Da
• Monoisotopic Mass: 352.099 Da
• Topological Polar Surface Area: 97.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 480.000
• 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