4,5-Dimethoxy-2-[2-(thiophen-2-yl)acetamido]benzoic acid - ≥95% , CAS No.332163-07-2

CAS: 332163-07-2 Cat. No.: D1063019 Molecular Weight: 321.35 EC Number: 196-281-3 PubChem CID: 773367

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)CC2=CC=CS2)OC
• IUPAC Name: 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
• InChIKey: HJIRMBCDMYOXQI-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO5S/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)6-9-4-3-5-22-9/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19)
• Isomeric SMILES: COC1=C(C=C(C(=C1)C(=O)O)NC(=O)CC2=CC=CS2)OC
• PubChem CID: 773367
• Molecular Weight: 321.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Dimethoxybenzenes Benzoic acids Anilides Methoxyanilines Benzoyl derivatives Phenoxy compounds N-arylamides Anisoles Alkyl aryl ethers Vinylogous amides Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Benzoic acid - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - N-arylamide - Alkyl aryl ether - Heteroaromatic compound - Thiophene - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 321.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 321.067 Da
• Monoisotopic Mass: 321.067 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 405.000
• 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