ethyl 2-(1H-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate , CAS No.692275-81-3

CAS: 692275-81-3 Cat. No.: E1042796 PubChem CID: 890370

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC2=C1CCCC2)N3C=NN=N3
• IUPAC Name: ethyl 2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• InChIKey: XEMLMHRALIWOFQ-UHFFFAOYSA-N
• INCHI: 1S/C12H14N4O2S/c1-2-18-12(17)10-8-5-3-4-6-9(8)19-11(10)16-7-13-14-15-16/h7H,2-6H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)N3C=NN=N3
• Alternate CAS: 692275-81-3
• PubChem CID: 890370

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: Vinylogous amides Tetrazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Azole - Tetrazole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: 278.330 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 278.084 Da
• Monoisotopic Mass: 278.084 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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