3-methyl-5-(2-phenoxyacetamido)thiophene-2-carboxylic acid

• ChemBase ID: 260146
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: c1(sc(cc1C)NC(=O)COc1ccccc1)C(=O)O
• Canonical SMILES: O=C(Nc1cc(c(s1)C(=O)O)C)COc1ccccc1
• InChI: InChI=1S/C14H13NO4S/c1-9-7-12(20-13(9)14(17)18)15-11(16)8-19-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: AQFQTLPZZODVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(2-phenoxyacetamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-(2-phenoxyacetamido)thiophene-2-carboxylic acid
• Synonyms: 3-methyl-5-(2-phenoxyacetamido)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09812450
• PubChem SID: 164316056
• PubChem CID: 20118536

CALCULATED PROPERTIES

• Acid pKa: 3.1722364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6744097
• LogD (pH = 7.4): -0.47267365
• Log P: 2.9777415
• Molar Refractivity: 75.2303 cm^3
• Polarizability: 28.320007 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%