methyl 3-(2-ethoxy-2-oxoacetohydrazido)-4-methylthiophene-2-carboxylate

• ChemBase ID: 81672
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: s1c(c(c(c1)C)NNC(=O)C(=O)OCC)C(=O)OC
• Canonical SMILES: CCOC(=O)C(=O)NNc1c(C)csc1C(=O)OC
• InChI: InChI=1S/C11H14N2O5S/c1-4-18-11(16)9(14)13-12-7-6(2)5-19-8(7)10(15)17-3/h5,12H,4H2,1-3H3,(H,13,14)
• InChIKey: WMFBXQLTLGJUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-ethoxy-2-oxoacetohydrazido)-4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-ethoxy-2-oxoacetohydrazido)-4-methylthiophene-2-carboxylate
• Synonyms: methyl 3-[2-(2-ethoxy-2-oxoacetyl)hydrazino]-4-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00114320
• PubChem SID: 162068791
• PubChem CID: 2777603

CALCULATED PROPERTIES

• Acid pKa: 10.664663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8473213
• LogD (pH = 7.4): 2.8471148
• Log P: 2.847324
• Molar Refractivity: 69.4155 cm^3
• Polarizability: 25.874296 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true