3-(Ethylthio)-2-phenylquinoline-4-carboxylic acid - ≥97% , CAS No.353761-06-5

CAS: 353761-06-5 Cat. No.: E1347672 PubChem CID: 624513

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCSC1=C(C2=CC=CC=C2N=C1C3=CC=CC=C3)C(=O)O
• IUPAC Name: 3-ethylsulfanyl-2-phenylquinoline-4-carboxylic acid
• InChIKey: YBZPEAFFNFMQMT-UHFFFAOYSA-N
• INCHI: 1S/C18H15NO2S/c1-2-22-17-15(18(20)21)13-10-6-7-11-14(13)19-16(17)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,20,21)
• Isomeric SMILES: CCSC1=C(C2=CC=CC=C2N=C1C3=CC=CC=C3)C(=O)O
• PubChem CID: 624513

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Quinoline carboxylic acids Phenylpyridines Pyridinecarboxylic acids Alkylarylthioethers Vinylogous thioesters Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Sulfenyl compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-4-carboxylic acid - 2-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Pyridine - Vinylogous thioester - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Sulfenyl compound - Thioether - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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: 309.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 309.082 Da
• Monoisotopic Mass: 309.082 Da
• Topological Polar Surface Area: 75.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 383.000
• 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