ethyl 2-(2-ethoxy-2-oxoacetamido)-4,5-dimethylthiophene-3-carboxylate

• ChemBase ID: 254335
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1sc(c(c1C(=O)OCC)C)C
• InChI: InChI=1S/C13H17NO5S/c1-5-18-12(16)9-7(3)8(4)20-11(9)14-10(15)13(17)19-6-2/h5-6H2,1-4H3,(H,14,15)
• InChIKey: KZVAEMALTLSDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-ethoxy-2-oxoacetamido)-4,5-dimethylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-ethoxy-2-oxoacetamido)-4,5-dimethylthiophene-3-carboxylate
• Synonyms: ethyl 2-{[ethoxy(oxo)acetyl]amino}-4,5-dimethylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01097034
• PubChem SID: 164310245
• PubChem CID: 3631957

CALCULATED PROPERTIES

• Acid pKa: 8.803325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0223856
• LogD (pH = 7.4): 4.006617
• Log P: 4.0225906
• Molar Refractivity: 75.3707 cm^3
• Polarizability: 28.26906 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%