3-[4-(thiophen-2-yl)butanamido]benzoic acid

• ChemBase ID: 260071
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: C(=O)(c1cc(NC(=O)CCCc2sccc2)ccc1)O
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)CCCc1cccs1
• InChI: InChI=1S/C15H15NO3S/c17-14(8-2-6-13-7-3-9-20-13)16-12-5-1-4-11(10-12)15(18)19/h1,3-5,7,9-10H,2,6,8H2,(H,16,17)(H,18,19)
• InChIKey: KJTXIVJGBGGHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(thiophen-2-yl)butanamido]benzoic acid
• IUPAC Traditional name: 3-[4-(thiophen-2-yl)butanamido]benzoic acid
• Synonyms: 3-[4-(thiophen-2-yl)butanamido]benzoic acid

Database IDs

• MDL Number: MFCD09813869
• PubChem SID: 164315981
• PubChem CID: 20117046

CALCULATED PROPERTIES

• Acid pKa: 3.9196687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9181546
• LogD (pH = 7.4): 0.30157894
• Log P: 3.5048976
• Molar Refractivity: 79.145 cm^3
• Polarizability: 29.485281 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.32

Product Information

• Purity: 95%