3-chloro-6-fluoro-N-[2-(morpholin-4-yl)ethyl]-1-benzothiophene-2-carboxamide , CAS No.314022-31-6

CAS: 314022-31-6 Cat. No.: C948296 Molecular Weight: 342.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCNC(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl
• IUPAC Name: 3-chloro-6-fluoro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
• InChIKey: MQTFAQSFIGKJAQ-UHFFFAOYSA-N
• INCHI: 1S/C15H16ClFN2O2S/c16-13-11-2-1-10(17)9-12(11)22-14(13)15(20)18-3-4-19-5-7-21-8-6-19/h1-2,9H,3-8H2,(H,18,20)
• Molecular Weight: 342.800

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 Aryl chlorides Aryl fluorides Benzenoids Morpholines Vinylogous halides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organopnictogen compounds Organochlorides Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Aryl chloride - Benzenoid - Oxazinane - Morpholine - Aryl fluoride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Thiophene - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Tertiary aliphatic amine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen 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: 342.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 342.061 Da
• Monoisotopic Mass: 342.061 Da
• Topological Polar Surface Area: 69.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 398.000
• 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