ethyl 4,5-dimethyl-2-(3-oxobutanamido)thiophene-3-carboxylate

• ChemBase ID: 231610
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=O)CC(=O)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC(=O)C)sc(c1C)C
• InChI: InChI=1S/C13H17NO4S/c1-5-18-13(17)11-8(3)9(4)19-12(11)14-10(16)6-7(2)15/h5-6H2,1-4H3,(H,14,16)
• InChIKey: VMLXFFJAPVLLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5-dimethyl-2-(3-oxobutanamido)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 4,5-dimethyl-2-(3-oxobutanamido)thiophene-3-carboxylate
• Synonyms: 4,5-Dimethyl-2-(3-oxo-butyrylamino)-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD02328865
• PubChem SID: 164287520
• PubChem CID: 703732

CALCULATED PROPERTIES

• Acid pKa: 9.721049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5487895
• LogD (pH = 7.4): 3.5467827
• Log P: 3.5488153
• Molar Refractivity: 73.9533 cm^3
• Polarizability: 27.522125 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%