(E)-ethyl 2-(3-(furan-2-yl)acrylamido)-4,5-dimethylthiophene-3-carboxylate , CAS No.1164519-89-4

CAS: 1164519-89-4 Cat. No.: E1229311 Molecular Weight: 319.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)/C=C/C2=CC=CO2
• IUPAC Name: ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• InChIKey: VGHUAKJVPRGBDI-BQYQJAHWSA-N
• INCHI: 1S/C16H17NO4S/c1-4-20-16(19)14-10(2)11(3)22-15(14)17-13(18)8-7-12-6-5-9-21-12/h5-9H,4H2,1-3H3,(H,17,18)/b8-7+
• Molecular Weight: 319.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: N-arylamides Vinylogous amides Heteroaromatic compounds Furans Secondary carboxylic acid amides Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - N-arylamide - Furan - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester 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: 319.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 319.088 Da
• Monoisotopic Mass: 319.088 Da
• Topological Polar Surface Area: 96.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1