2-amino-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide , CAS No.330188-63-1

CAS: 330188-63-1 Cat. No.: A1347291 Molecular Weight: 288.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1NC(=O)C2=C(SC3=C2CCC3)N
• IUPAC Name: 2-amino-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• InChIKey: JDZKBMFIFARPOC-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O2S/c1-19-11-7-3-2-6-10(11)17-15(18)13-9-5-4-8-12(9)20-14(13)16/h2-3,6-7H,4-5,8,16H2,1H3,(H,17,18)
• Molecular Weight: 288.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Methoxyanilines 3,4,5-trisubstituted-2-aminothiophenes Thiophene carboxamides Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Methoxyaniline - 3,4,5-trisubstituted-2-aminothiophene - Phenoxy compound - Anisole - Phenol ether - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Methoxybenzene - Alkyl aryl ether - 2-aminothiophene - Thiophene - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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: 288.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 288.093 Da
• Monoisotopic Mass: 288.093 Da
• Topological Polar Surface Area: 92.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 366.000
• 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