2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase ID: 234470
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1sc2c(c1C(=O)O)CCC2
• InChI: InChI=1S/C15H19NO3S/c17-13(9-5-2-1-3-6-9)16-14-12(15(18)19)10-7-4-8-11(10)20-14/h9H,1-8H2,(H,16,17)(H,18,19)
• InChIKey: OSJJBTBVDMMNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• Synonyms: 2-[(cyclohexylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD06357357
• PubChem SID: 164290380
• PubChem CID: 2507860

CALCULATED PROPERTIES

• Acid pKa: 3.746132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9643683
• LogD (pH = 7.4): 1.432256
• Log P: 4.718604
• Molar Refractivity: 78.4644 cm^3
• Polarizability: 29.383232 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.667

Product Information

• Purity: 95%