4,5-Dimethoxy-2-[(thiophene-2-carbonyl)-amino]-benzoic acid - ≥95% , CAS No.332163-01-6

CAS: 332163-01-6 Cat. No.: D1059659 Molecular Weight: 307.33 PubChem CID: 2808979

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)C(=O)O)NC(=O)C2=CC=CS2)OC
• IUPAC Name: 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoic acid
• InChIKey: WKPFHYKDLARNCJ-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO5S/c1-19-10-6-8(14(17)18)9(7-11(10)20-2)15-13(16)12-4-3-5-21-12/h3-7H,1-2H3,(H,15,16)(H,17,18)
• Isomeric SMILES: COC1=C(C=C(C(=C1)C(=O)O)NC(=O)C2=CC=CS2)OC
• PubChem CID: 2808979
• Molecular Weight: 307.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: M-methoxybenzoic acids and derivatives P-methoxybenzoic acids and derivatives Dimethoxybenzenes Benzoic acids Methoxyanilines Thiophene carboxamides Benzoyl derivatives 2-heteroaryl carboxamides Anisoles Phenoxy compounds Alkyl aryl ethers Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Benzoic acid or derivatives - Benzoic acid - Methoxyaniline - Anisole - 2-heteroaryl carboxamide - Benzoyl - Phenoxy compound - Phenol ether - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Methoxybenzene - Alkyl aryl ether - Heteroaromatic compound - Vinylogous amide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 307.320 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 307.051 Da
• Monoisotopic Mass: 307.051 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 392.000
• 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