Diethyl 5-(isonicotinamido)-3-methylthiophene-2,4-dicarboxylate , CAS No.300572-02-5

CAS: 300572-02-5 Cat. No.: D976048 Molecular Weight: 362.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)C2=CC=NC=C2
• IUPAC Name: diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
• InChIKey: RYSJOTUFFRYEQQ-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O5S/c1-4-23-16(21)12-10(3)13(17(22)24-5-2)25-15(12)19-14(20)11-6-8-18-9-7-11/h6-9H,4-5H2,1-3H3,(H,19,20)
• Molecular Weight: 362.400

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 and derivatives
• Alternative Parents: Thiophene carboxylic acids and derivatives Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - Thiophene carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Thiophene - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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: 362.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 362.094 Da
• Monoisotopic Mass: 362.094 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 495.000
• 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