2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carboxylic acid

• ChemBase ID: 312010
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: c1(c(cc(s1)C)C(=O)O)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1cc(c(s1)NC(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H15NO3S/c1-6-5-7(9(13)14)8(16-6)12-10(15)11(2,3)4/h5H,1-4H3,(H,12,15)(H,13,14)
• InChIKey: QGGGLFAQLJKYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carboxylic acid
• Synonyms: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-3-thiophenecarboxylic acid

Database IDs

• CAS Number: 634593-20-7
• MDL Number: MFCD03725810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.175491
• LogD (pH = 7.4): 0.63272035
• Log P: 3.9103742
• Molar Refractivity: 63.2016 cm^3
• Polarizability: 23.575064 Å^3
• Polar Surface Area: 66.4 Å^2