2-(2-iodobenzamido)thiophene-3-carboxylic acid

• ChemBase ID: 260811
• Molecular Formular: C12H8INO3S
• Molecular Mass: 373.16629
• Monoisotopic Mass: 372.92696212
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1c(I)cccc1
• Canonical SMILES: O=C(c1ccccc1I)Nc1sccc1C(=O)O
• InChI: InChI=1S/C12H8INO3S/c13-9-4-2-1-3-7(9)10(15)14-11-8(12(16)17)5-6-18-11/h1-6H,(H,14,15)(H,16,17)
• InChIKey: IJRFVJOQBBKMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046382
• PubChem SID: 164316721
• PubChem CID: 16774011

CALCULATED PROPERTIES

• Acid pKa: 3.7643723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5115051
• LogD (pH = 7.4): 0.9690563
• Log P: 4.248096
• Molar Refractivity: 78.4759 cm^3
• Polarizability: 29.300642 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%