ethyl 4,5-dimethyl-2-[(phenoxycarbonyl)amino]thiophene-3-carboxylate

• ChemBase ID: 255414
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=O)Oc1ccccc1
• Canonical SMILES: CCOC(=O)c1c(NC(=O)Oc2ccccc2)sc(c1C)C
• InChI: InChI=1S/C16H17NO4S/c1-4-20-15(18)13-10(2)11(3)22-14(13)17-16(19)21-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,19)
• InChIKey: BGKOMCJVAWAYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5-dimethyl-2-[(phenoxycarbonyl)amino]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 4,5-dimethyl-2-[(phenoxycarbonyl)amino]thiophene-3-carboxylate
• Synonyms: ethyl 4,5-dimethyl-2-[(phenoxycarbonyl)amino]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD09971564
• PubChem SID: 164311324
• PubChem CID: 25658274

CALCULATED PROPERTIES

• Acid pKa: 11.050393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.95421
• LogD (pH = 7.4): 4.9541187
• Log P: 4.9542108
• Molar Refractivity: 85.4593 cm^3
• Polarizability: 32.13622 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.82

Product Information

• Purity: 95%