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

• ChemBase ID: 252618
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: c1(sc(c(c1)C)C(=O)O)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H15NO3S/c1-6-5-7(16-8(6)9(13)14)12-10(15)11(2,3)4/h5H,1-4H3,(H,12,15)(H,13,14)
• InChIKey: QLYPBEHDVISVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444435
• PubChem SID: 164308528
• PubChem CID: 16227332

CALCULATED PROPERTIES

• Acid pKa: 3.1727302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9575065
• LogD (pH = 7.4): -0.18981336
• Log P: 3.2603743
• Molar Refractivity: 62.9706 cm^3
• Polarizability: 23.57543 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%