4,5-Dimethyl-2-(2-(m-tolyloxy)acetamido)thiophene-3-carboxamide - ≥98% , CAS No.433322-67-9

CAS: 433322-67-9 Cat. No.: D967802 Molecular Weight: 318.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)OCC(=O)NC2=C(C(=C(S2)C)C)C(=O)N
• IUPAC Name: 4,5-dimethyl-2-[[2-(3-methylphenoxy)acetyl]amino]thiophene-3-carboxamide
• InChIKey: HOYXVDJVQLHUHW-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O3S/c1-9-5-4-6-12(7-9)21-8-13(19)18-16-14(15(17)20)10(2)11(3)22-16/h4-7H,8H2,1-3H3,(H2,17,20)(H,18,19)
• Molecular Weight: 318.400

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 carboxamides
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Toluenes Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - N-arylamide - Thiophene carboxamide - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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: 318.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 318.104 Da
• Monoisotopic Mass: 318.104 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 418.000
• 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