5-Amino-N,N-dimethyl-1-benzothiophene-2-carboxamide , CAS No.832103-01-2

CAS: 832103-01-2 Cat. No.: A1353101 Molecular Weight: 220.3 PubChem CID: 11994538

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)C1=CC2=C(S1)C=CC(=C2)N
• IUPAC Name: 5-amino-N,N-dimethyl-1-benzothiophene-2-carboxamide
• InChIKey: GJEWXBDQJPCQOR-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2OS/c1-13(2)11(14)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,12H2,1-2H3
• Isomeric SMILES: CN(C)C(=O)C1=CC2=C(S1)C=CC(=C2)N
• PubChem CID: 11994538
• Molecular Weight: 220.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Thiophene carboxamides 2-heteroaryl carboxamides 2,3,5-trisubstituted thiophenes Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2-heteroaryl carboxamide - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: 220.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 220.067 Da
• Monoisotopic Mass: 220.067 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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