2-[4-(propan-2-yl)benzamido]thiophene-3-carboxylic acid

• ChemBase ID: 259942
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C)C)Nc1sccc1C(=O)O
• InChI: InChI=1S/C15H15NO3S/c1-9(2)10-3-5-11(6-4-10)13(17)16-14-12(15(18)19)7-8-20-14/h3-9H,1-2H3,(H,16,17)(H,18,19)
• InChIKey: VHAWCJGITMCVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)benzamido]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(4-isopropylbenzamido)thiophene-3-carboxylic acid
• Synonyms: 2-{[4-(propan-2-yl)benzene]amido}thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD12165927
• PubChem SID: 164315852
• PubChem CID: 29277612

CALCULATED PROPERTIES

• Acid pKa: 3.764407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.827589
• LogD (pH = 7.4): 1.2855761
• Log P: 4.564161
• Molar Refractivity: 79.3042 cm^3
• Polarizability: 29.413673 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.478

Product Information

• Purity: 95%