2-cyclopropaneamido-4,5-dimethylthiophene-3-carboxylic acid

• ChemBase ID: 248857
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: c1(c(c(c(s1)C)C)C(=O)O)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1sc(c(c1C(=O)O)C)C
• InChI: InChI=1S/C11H13NO3S/c1-5-6(2)16-10(8(5)11(14)15)12-9(13)7-3-4-7/h7H,3-4H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: YRMDKSOQCWUACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropaneamido-4,5-dimethylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropaneamido-4,5-dimethylthiophene-3-carboxylic acid
• Synonyms: 2-[(cyclopropylcarbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD06655583
• PubChem SID: 164304767
• PubChem CID: 4962149

CALCULATED PROPERTIES

• Acid pKa: 3.5499227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.460424
• LogD (pH = 7.4): 0.04413518
• Log P: 3.4040554
• Molar Refractivity: 61.9396 cm^3
• Polarizability: 22.787592 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.625

Product Information

• Purity: 95%