4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxylic acid

• ChemBase ID: 269286
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: c1(c(c(c(s1)C)C)C(=O)O)NC(=O)C(C)C
• Canonical SMILES: CC(C(=O)Nc1sc(c(c1C(=O)O)C)C)C
• InChI: InChI=1S/C11H15NO3S/c1-5(2)9(13)12-10-8(11(14)15)6(3)7(4)16-10/h5H,1-4H3,(H,12,13)(H,14,15)
• InChIKey: ZERSOEDAIIYKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxylic acid
• Synonyms: 4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxylic acid; 2-(isobutyrylamino)-4,5-dimethyl-3-thiophenecarboxylic acid

Database IDs

• CAS Number: 312940-41-3
• MDL Number: MFCD00450035
• PubChem SID: 164325196
• PubChem CID: 759991

CALCULATED PROPERTIES

• Acid pKa: 3.5499313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.924158
• LogD (pH = 7.4): 0.5078654
• Log P: 3.8677814
• Molar Refractivity: 63.7418 cm^3
• Polarizability: 23.495445 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%