2-(3-methylbut-2-enamido)-4-phenylthiophene-3-carboxylic acid

• ChemBase ID: 234194
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: c1(c(scc1c1ccccc1)NC(=O)C=C(C)C)C(=O)O
• Canonical SMILES: CC(=CC(=O)Nc1scc(c1C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C16H15NO3S/c1-10(2)8-13(18)17-15-14(16(19)20)12(9-21-15)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: IGEOTGHPIWCSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-enamido)-4-phenylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(3-methylbut-2-enamido)-4-phenylthiophene-3-carboxylic acid
• Synonyms: 2-[(3-methylbut-2-enoyl)amino]-4-phenylthiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD05263819
• PubChem SID: 164290104
• PubChem CID: 3376028

CALCULATED PROPERTIES

• Acid pKa: 3.71053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7098572
• LogD (pH = 7.4): 1.197248
• Log P: 4.498492
• Molar Refractivity: 84.1823 cm^3
• Polarizability: 32.43746 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 3.814

Product Information

• Purity: 95%