3-Chloro-N-(2-iodophenyl)benzo[b]thiophene-2-carboxamide - ≥97% , CAS No.327080-44-4

CAS: 327080-44-4 Cat. No.: C958281 Molecular Weight: 413.700

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(S2)C(=O)NC3=CC=CC=C3I)Cl
• IUPAC Name: 3-chloro-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide
• InChIKey: LFTTUFGQRJQDGZ-UHFFFAOYSA-N
• INCHI: 1S/C15H9ClINOS/c16-13-9-5-1-4-8-12(9)20-14(13)15(19)18-11-7-3-2-6-10(11)17/h1-8H,(H,18,19)
• Molecular Weight: 413.700

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-benzothiophene-2-carboxanilides
• Alternative Parents: Aromatic anilides Thiophene carboxamides 2-heteroaryl carboxamides Iodobenzenes Aryl chlorides Aryl iodides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Organochlorides Organoiodides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene-2-carboxanilide - Aromatic anilide - 2-heteroaryl carboxamide - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Halobenzene - Iodobenzene - Aryl chloride - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous halide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoiodide - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophene-2-carboxanilides. These are aromatic heteropolycyclic compounds that contain a 1-benzothiophene ring system, which is substituted with an anilide at the 2-position.
• 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: 413.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 412.914 Da
• Monoisotopic Mass: 412.914 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 370.000
• 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