2-cyclopropaneamido-4-phenylthiophene-3-carboxylic acid

• ChemBase ID: 234329
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: c1(c(c(cs1)c1ccccc1)C(=O)O)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1scc(c1C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H13NO3S/c17-13(10-6-7-10)16-14-12(15(18)19)11(8-20-14)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,17)(H,18,19)
• InChIKey: FHUQKMRHUMWWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropaneamido-4-phenylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropaneamido-4-phenylthiophene-3-carboxylic acid
• Synonyms: 2-[(cyclopropylcarbonyl)amino]-4-phenylthiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD05267046
• PubChem SID: 164290239
• PubChem CID: 2097032

CALCULATED PROPERTIES

• Acid pKa: 3.7113788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1041844
• LogD (pH = 7.4): 0.5910655
• Log P: 3.8919985
• Molar Refractivity: 76.9783 cm^3
• Polarizability: 30.114504 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%