Thiencarbazone , CAS No.936331-72-5

CAS: 936331-72-5 Cat. No.: T930660 PubChem CID: 20056440

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CS1)C(=O)O)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C
• IUPAC Name: 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboxylic acid
• InChIKey: GLDAZAQRGCSFNP-UHFFFAOYSA-N
• INCHI: 1S/C11H12N4O7S2/c1-5-7(6(4-23-5)8(16)17)24(20,21)13-9(18)15-11(19)14(2)10(12-15)22-3/h4H,1-3H3,(H,13,18)(H,16,17)
• Isomeric SMILES: CC1=C(C(=CS1)C(=O)O)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C
• Alternate CAS: 936331-72-5
• PubChem CID: 20056440

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids
• Alternative Parents: Sulfonylureas Alkyl aryl ethers Triazolines Triazoles Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid - Alkyl aryl ether - Sulfonylurea - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - 1,2,4-triazole - Aminosulfonyl compound - Heteroaromatic compound - Triazoline - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid group.
• 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: 376.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 376.015 Da
• Monoisotopic Mass: 376.015 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 702.000
• 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