7,7-Dimethyl-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydroquinoline-2-carboxylic acid , CAS No.1374509-29-1

CAS: 1374509-29-1 Cat. No.: D1253773 PubChem CID: 66485222

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(C(C=C(N2)C(=O)O)C3=CC=CS3)C(=O)C1)C
• IUPAC Name: 7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-2-carboxylic acid
• InChIKey: NUQWBCJZECCTIU-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO3S/c1-16(2)7-11-14(12(18)8-16)9(13-4-3-5-21-13)6-10(17-11)15(19)20/h3-6,9,17H,7-8H2,1-2H3,(H,19,20)
• Isomeric SMILES: CC1(CC2=C(C(C=C(N2)C(=O)O)C3=CC=CS3)C(=O)C1)C
• Alternate CAS: 1374509-29-1
• PubChem CID: 66485222

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Alpha amino acids Dihydropyridines Cyclohexenones Vinylogous amides Thiophenes Heteroaromatic compounds Monocarboxylic acids and derivatives Enamines Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-2-carboxylic acid - Alpha-amino acid - Alpha-amino acid or derivatives - Dihydropyridine - Cyclohexenone - Heteroaromatic compound - Vinylogous amide - Thiophene - Ketone - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Enamine - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Amine - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• 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: 303.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 303.093 Da
• Monoisotopic Mass: 303.093 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 562.000
• 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