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

• ChemBase ID: 270622
• Molecular Formular: C16H17NO3S
• Molecular Mass: 303.37608
• Monoisotopic Mass: 303.09291441
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)Nc1sccc1C(=O)O
• InChI: InChI=1S/C16H17NO3S/c1-2-3-4-11-5-7-12(8-6-11)14(18)17-15-13(16(19)20)9-10-21-15/h5-10H,2-4H2,1H3,(H,17,18)(H,19,20)
• InChIKey: UOYBOZZOXRKGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13669592
• PubChem SID: 164326532
• PubChem CID: 43357482

CALCULATED PROPERTIES

• Acid pKa: 3.7644072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4297073
• LogD (pH = 7.4): 1.8876984
• Log P: 5.166279
• Molar Refractivity: 83.9576 cm^3
• Polarizability: 31.248808 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 5.198

Product Information

• Purity: 95%