4H-Thieno(3,2-c)(1)benzopyran-2-carboxylic acid hydrazide - ≥97% , CAS No.351003-40-2

CAS: 351003-40-2 Cat. No.: H987806 Molecular Weight: 246.29 PubChem CID: 3281374

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2=C(C3=CC=CC=C3O1)SC(=C2)C(=O)NN
• IUPAC Name: 4H-thieno[3,2-c]chromene-2-carbohydrazide
• InChIKey: BYNAEHIZFMTJEU-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O2S/c13-14-12(15)10-5-7-6-16-9-4-2-1-3-8(9)11(7)17-10/h1-5H,6,13H2,(H,14,15)
• Isomeric SMILES: C1C2=C(C3=CC=CC=C3O1)SC(=C2)C(=O)NN
• WGK Germany: 3
• PubChem CID: 3281374
• Molecular Weight: 246.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Thiophene carboxamides 2,3,5-trisubstituted thiophenes Alkyl aryl ethers Benzenoids Heteroaromatic compounds Carboxylic acid hydrazides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Thiophene carboxamide - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Thiophene - Carboxylic acid hydrazide - Carboxylic acid derivative - Ether - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-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: 246.290 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 246.046 Da
• Monoisotopic Mass: 246.046 Da
• Topological Polar Surface Area: 92.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• 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