3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carbohydrazide - ≥95% , CAS No.107363-01-9

CAS: 107363-01-9 Cat. No.: H1062246 Molecular Weight: 257.32 PubChem CID: 2763674

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(S2)C(=O)NN)N3C=CC=C3
• IUPAC Name: 3-pyrrol-1-yl-1-benzothiophene-2-carbohydrazide
• InChIKey: OLGOTFKDOTUCRV-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3OS/c14-15-13(17)12-11(16-7-3-4-8-16)9-5-1-2-6-10(9)18-12/h1-8H,14H2,(H,15,17)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(S2)C(=O)NN)N3C=CC=C3
• PubChem CID: 2763674
• Molecular Weight: 257.32

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 Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiophene - Pyrrole - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - 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

• Melt Point(°C): 129-132°
• Molecular Weight: 257.310 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 257.062 Da
• Monoisotopic Mass: 257.062 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• 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