3-chloro-6-methoxy-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-1-benzothiophene-2-carboxamide , CAS No.444112-48-5

CAS: 444112-48-5 Cat. No.: C967885 Molecular Weight: 451.000

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(=C(S2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N4CCCC4)Cl
• IUPAC Name: 3-chloro-6-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
• InChIKey: XHKHKXLERBKEBV-UHFFFAOYSA-N
• INCHI: 1S/C20H19ClN2O4S2/c1-27-14-6-9-16-17(12-14)28-19(18(16)21)20(24)22-13-4-7-15(8-5-13)29(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11H2,1H3,(H,22,24)
• Molecular Weight: 451.000

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 Benzenesulfonamides Benzenesulfonyl compounds Thiophene carboxamides 2-heteroaryl carboxamides Anisoles Alkyl aryl ethers Organosulfonamides Aryl chlorides Vinylogous halides Sulfonyls Pyrrolidines Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene-2-carboxanilide - Aromatic anilide - Benzenesulfonamide - Benzenesulfonyl group - 2-heteroaryl carboxamide - Anisole - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Heteroaromatic compound - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Vinylogous halide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen 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: 451.000 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 450.047 Da
• Monoisotopic Mass: 450.047 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 687.000
• 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