2-(4-ethylbenzamido)thiophene-3-carboxylic acid

• ChemBase ID: 259944
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)Nc1sccc1C(=O)O
• InChI: InChI=1S/C14H13NO3S/c1-2-9-3-5-10(6-4-9)12(16)15-13-11(14(17)18)7-8-19-13/h3-8H,2H2,1H3,(H,15,16)(H,17,18)
• InChIKey: DMGZVYBIMPTIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylbenzamido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(4-ethylbenzamido)thiophene-3-carboxylic acid
• Synonyms: 2-[(4-ethylbenzene)amido]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD12165959
• PubChem SID: 164315854
• PubChem CID: 28366837

CALCULATED PROPERTIES

• Acid pKa: 3.7644072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.54057
• LogD (pH = 7.4): 0.9985632
• Log P: 4.2771416
• Molar Refractivity: 74.7556 cm^3
• Polarizability: 27.581335 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.079

Product Information

• Purity: 95%