3-[2-oxo-2-(piperidin-1-yl)ethoxy]-5-phenylthiophene-2-carboxylic acid

• ChemBase ID: 259642
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: c1(sc(cc1OCC(=O)N1CCCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCCCC1)COc1cc(sc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H19NO4S/c20-16(19-9-5-2-6-10-19)12-23-14-11-15(24-17(14)18(21)22)13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,21,22)
• InChIKey: OGGVOECRHLFWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(piperidin-1-yl)ethoxy]-5-phenylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[2-oxo-2-(piperidin-1-yl)ethoxy]-5-phenylthiophene-2-carboxylic acid
• Synonyms: 3-[2-oxo-2-(piperidin-1-yl)ethoxy]-5-phenylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12197339
• PubChem SID: 164315552
• PubChem CID: 45791438

CALCULATED PROPERTIES

• Acid pKa: 4.0845547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5702381
• LogD (pH = 7.4): -0.10985475
• Log P: 2.9987292
• Molar Refractivity: 91.4298 cm^3
• Polarizability: 36.33041 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.526

Product Information

• Purity: 95%