3,6-Dichloro-1-benzothiophene-2-carbohydrazide , CAS No.329219-49-0

CAS: 329219-49-0 Cat. No.: D1358021 Molecular Weight: 261.13 PubChem CID: 693016

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Cl)SC(=C2Cl)C(=O)NN
• IUPAC Name: 3,6-dichloro-1-benzothiophene-2-carbohydrazide
• InChIKey: NHXCNDGYHMEGLN-UHFFFAOYSA-N
• INCHI: 1S/C9H6Cl2N2OS/c10-4-1-2-5-6(3-4)15-8(7(5)11)9(14)13-12/h1-3H,12H2,(H,13,14)
• Isomeric SMILES: C1=CC2=C(C=C1Cl)SC(=C2Cl)C(=O)NN
• PubChem CID: 693016
• Molecular Weight: 261.13

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 Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid hydrazides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Vinylogous halide - Thiophene - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen 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: 261.130 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 259.958 Da
• Monoisotopic Mass: 259.958 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• 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