N-isopropyl-5-nitro-1-benzothiophene-2-carboxamide , CAS No.478248-45-2

CAS: 478248-45-2 Cat. No.: N1005092 Molecular Weight: 264.3 PubChem CID: 1489065

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)NC(=O)C1=CC2=C(S1)C=CC(=C2)[N+](=O)[O-]
• IUPAC Name: 5-nitro-N-propan-2-yl-1-benzothiophene-2-carboxamide
• InChIKey: KWCOAHYOUHLNBF-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O3S/c1-7(2)13-12(15)11-6-8-5-9(14(16)17)3-4-10(8)18-11/h3-7H,1-2H3,(H,13,15)
• Isomeric SMILES: CC(C)NC(=O)C1=CC2=C(S1)C=CC(=C2)[N+](=O)[O-]
• PubChem CID: 1489065
• Molecular Weight: 264.3

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 Nitroaromatic compounds 2-heteroaryl carboxamides 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxylic acid or derivatives - Nitroaromatic compound - 2,3,5-trisubstituted thiophene - Thiophene carboxamide - Benzenoid - Thiophene - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Carboxamide group - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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: 264.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 264.057 Da
• Monoisotopic Mass: 264.057 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 343.000
• 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