5-ethyl-2-(2-methylbenzamido)thiophene-3-carboxylic acid

• ChemBase ID: 234221
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: c1(c(cc(s1)CC)C(=O)O)NC(=O)c1c(C)cccc1
• Canonical SMILES: CCc1cc(c(s1)NC(=O)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C15H15NO3S/c1-3-10-8-12(15(18)19)14(20-10)16-13(17)11-7-5-4-6-9(11)2/h4-8H,3H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: NMQDCEOFECGROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-(2-methylbenzamido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 5-ethyl-2-(2-methylbenzamido)thiophene-3-carboxylic acid
• Synonyms: 5-ethyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD03066333
• PubChem SID: 164290131
• PubChem CID: 935228

CALCULATED PROPERTIES

• Acid pKa: 3.7644992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1865168
• LogD (pH = 7.4): 1.6445355
• Log P: 4.9230022
• Molar Refractivity: 79.7349 cm^3
• Polarizability: 29.338388 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.299

Product Information

• Purity: 95%