4,5-dimethoxy-2-(thiophene-2-amido)benzoic acid

• ChemBase ID: 12697
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: c1(c(cc(c(c1)C(=O)O)NC(=O)c1cccs1)OC)OC
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)NC(=O)c1cccs1
• InChI: 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)
• InChIKey: WKPFHYKDLARNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-(thiophene-2-amido)benzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-(thiophene-2-amido)benzoic acid
• Synonyms: 4,5-Dimethoxy-2-[(thiophene-2-carbonyl)-amino]-benzoic acid

Database IDs

• CAS Number: 332163-01-6
• MDL Number: MFCD01935267
• PubChem SID: 160976004
• PubChem CID: 2808979

CALCULATED PROPERTIES

• Acid pKa: 3.6131036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0875417
• LogD (pH = 7.4): -0.36845112
• Log P: 2.9702523
• Molar Refractivity: 78.664 cm^3
• Polarizability: 29.091467 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%