2-(2,2-dimethylpropanamido)-4,5-dimethylthiophene-3-carboxylic acid

• ChemBase ID: 248876
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: c1(c(c(c(s1)C)C)C(=O)O)NC(=O)C(C)(C)C
• Canonical SMILES: OC(=O)c1c(sc(c1C)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H17NO3S/c1-6-7(2)17-9(8(6)10(14)15)13-11(16)12(3,4)5/h1-5H3,(H,13,16)(H,14,15)
• InChIKey: OCMAKLGELUOABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01958326
• PubChem SID: 164304786
• PubChem CID: 759992

CALCULATED PROPERTIES

• Acid pKa: 3.5498602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4801037
• LogD (pH = 7.4): 1.063847
• Log P: 4.4237957
• Molar Refractivity: 68.2428 cm^3
• Polarizability: 25.322077 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.508

Product Information

• Purity: 95%