methyl 3-[2-(2,2,2-trichloroacetyl)-1H-pyrrol-1-yl]-2-thiophenecarboxylate , CAS No.477863-77-7

CAS: 477863-77-7 Cat. No.: M938423 Molecular Weight: 352.62 PubChem CID: 3631084

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=CS1)N2C=CC=C2C(=O)C(Cl)(Cl)Cl
• IUPAC Name: methyl 3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]thiophene-2-carboxylate
• InChIKey: DSWIGUGITFGKGJ-UHFFFAOYSA-N
• INCHI: 1S/C12H8Cl3NO3S/c1-19-11(18)9-7(4-6-20-9)16-5-2-3-8(16)10(17)12(13,14)15/h2-6H,1H3
• Isomeric SMILES: COC(=O)C1=C(C=CS1)N2C=CC=C2C(=O)C(Cl)(Cl)Cl
• PubChem CID: 3631084
• Molecular Weight: 352.62

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: Aryl alkyl ketones Substituted pyrroles Vinylogous amides Methyl esters Heteroaromatic compounds Alpha-chloroketones Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Pyrrole - Alpha-haloketone - Alpha-chloroketone - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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: 352.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 350.929 Da
• Monoisotopic Mass: 350.929 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 402.000
• 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