5-cyclopropaneamido-3-methylthiophene-2-carboxylic acid

• ChemBase ID: 252557
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: c1(sc(c(c1)C)C(=O)O)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C10H11NO3S/c1-5-4-7(15-8(5)10(13)14)11-9(12)6-2-3-6/h4,6H,2-3H2,1H3,(H,11,12)(H,13,14)
• InChIKey: BSQHGBMJAGEZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444394
• PubChem SID: 164308467
• PubChem CID: 16227289

CALCULATED PROPERTIES

• Acid pKa: 3.1727912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0621765
• LogD (pH = 7.4): -1.2095344
• Log P: 2.240634
• Molar Refractivity: 56.6674 cm^3
• Polarizability: 21.045311 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%