Ethyl thieno[2,3-b]pyrazine-6-carboxylate , CAS No.59944-77-3

CAS: 59944-77-3 Cat. No.: E1027582 Molecular Weight: 208.24 PubChem CID: 12299125

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=NC=CN=C2S1
• IUPAC Name: ethyl thieno[2,3-b]pyrazine-6-carboxylate
• InChIKey: BPEISRFZSPQOLU-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O2S/c1-2-13-9(12)7-5-6-8(14-7)11-4-3-10-6/h3-5H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC2=NC=CN=C2S1
• PubChem CID: 12299125
• Molecular Weight: 208.24

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: 2,3,5-trisubstituted thiophenes Pyrazines Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Pyrazine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic 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: 208.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 208.031 Da
• Monoisotopic Mass: 208.031 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 225.000
• 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