5-(2-iodobenzamido)-3-methylthiophene-2-carboxylic acid

• ChemBase ID: 261542
• Molecular Formular: C13H10INO3S
• Molecular Mass: 387.19287
• Monoisotopic Mass: 386.94261219
• SMILES: c1(sc(c(c1)C)C(=O)O)NC(=O)c1c(I)cccc1
• Canonical SMILES: O=C(c1ccccc1I)Nc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H10INO3S/c1-7-6-10(19-11(7)13(17)18)15-12(16)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,15,16)(H,17,18)
• InChIKey: GTWWWZCTYNKQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-iodobenzamido)-3-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(2-iodobenzamido)-3-methylthiophene-2-carboxylic acid
• Synonyms: 5-[(2-iodobenzene)amido]-3-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09043901
• PubChem SID: 164317452
• PubChem CID: 16771598

CALCULATED PROPERTIES

• Acid pKa: 3.1718824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9402872
• LogD (pH = 7.4): 0.7926585
• Log P: 4.2439566
• Molar Refractivity: 83.3012 cm^3
• Polarizability: 31.030743 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%