Ethyl 5-(aminocarbonyl)-4-methyl-6-thioxo-1,6-dihydro-3-pyridinecarboxylate , CAS No.171113-26-1

CAS: 171113-26-1 Cat. No.: E378237 Molecular Weight: 240.3

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CNC(=S)C(=C1C)C(=O)N
• IUPAC Name: ethyl 5-carbamoyl-4-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate
• InChIKey: AQNRGUBSLCYHLL-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O3S/c1-3-15-10(14)6-4-12-9(16)7(5(6)2)8(11)13/h4H,3H2,1-2H3,(H2,11,13)(H,12,16)
• Isomeric SMILES: CCOC(=O)C1=CNC(=S)C(=C1C)C(=O)N
• Molecular Weight: 240.3
• Reaxy-Rn: 7296424
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7296424&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Nicotinamides Methylpyridines Vinylogous amides Thiolactams Heteroaromatic compounds Primary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organosulfur compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Nicotinamide - Pyridine carboxylic acid - Dihydropyridine - Methylpyridine - Hydropyridine - Heteroaromatic compound - Thiolactam - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Primary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 240.280 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 240.057 Da
• Monoisotopic Mass: 240.057 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 424.000
• 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