N-(4-Methoxyphenyl)-2-({4-methyl-[1,2,4]triazolo[4,3-A]quinolin-1-YL}sulfanyl)acetamide , CAS No.626205-45-6

CAS: 626205-45-6 Cat. No.: N934050 Molecular Weight: 378.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=CC=CC=C2N3C1=NN=C3SCC(=O)NC4=CC=C(C=C4)OC
• IUPAC Name: N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• InChIKey: VFDFCQFVCKBHHN-UHFFFAOYSA-N
• INCHI: 1S/C20H18N4O2S/c1-13-11-14-5-3-4-6-17(14)24-19(13)22-23-20(24)27-12-18(25)21-15-7-9-16(26-2)10-8-15/h3-11H,12H2,1-2H3,(H,21,25)
• Molecular Weight: 378.400

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 Anilides Methoxyanilines Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Alkyl aryl ethers Alkylarylthioethers Methylpyridines Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Triazolopyridine - Methoxyaniline - Anilide - Phenoxy compound - Aryl thioether - Anisole - N-arylamide - Phenol ether - Methoxybenzene - Alkyl aryl ether - Methylpyridine - Alkylarylthioether - Monocyclic benzene moiety - Pyridine - Benzenoid - Azole - 1,2,4-triazole - Triazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - 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: 378.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 378.115 Da
• Monoisotopic Mass: 378.115 Da
• Topological Polar Surface Area: 93.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 514.000
• 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