5-cyclopentaneamido-3-methylthiophene-2-carboxylic acid

• ChemBase ID: 255244
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: c1(sc(c(c1)C)C(=O)O)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C12H15NO3S/c1-7-6-9(17-10(7)12(15)16)13-11(14)8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,13,14)(H,15,16)
• InChIKey: QNUWVMIRXLWJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopentaneamido-3-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-cyclopentaneamido-3-methylthiophene-2-carboxylic acid
• Synonyms: 5-[(cyclopentylcarbonyl)amino]-3-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09044361
• PubChem SID: 164311154
• PubChem CID: 16772054

CALCULATED PROPERTIES

• Acid pKa: 3.1727912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82696086
• LogD (pH = 7.4): -0.32039708
• Log P: 3.1297715
• Molar Refractivity: 65.8694 cm^3
• Polarizability: 24.691694 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.603

Product Information

• Purity: 95%