ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate

• ChemBase ID: 294166
• Molecular Formular: C20H26N2O8S
• Molecular Mass: 454.49404
• Monoisotopic Mass: 454.1409868
• SMILES: O=C(c1c(CC(=O)OCC)c(C#N)c(N(CC(=O)OCC)CC(=O)OCC)s1)OCC
• Canonical SMILES: CCOC(=O)CN(c1sc(c(c1C#N)CC(=O)OCC)C(=O)OCC)CC(=O)OCC
• InChI: InChI=1S/C20H26N2O8S/c1-5-27-15(23)9-13-14(10-21)19(31-18(13)20(26)30-8-4)22(11-16(24)28-6-2)12-17(25)29-7-3/h5-9,11-12H2,1-4H3
• InChIKey: UJPLQWOIPCSWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate
• Synonyms: Diethyl 2,2'-((3-cyano-4-(2-ethoxy-2-oxoethyl)-5-(ethoxycarbonyl)thiophen-2-yl)azanediyl)diacetate

Database IDs

• CAS Number: 58194-26-6
• MDL Number: MFCD09839706
• PubChem SID: 180679697
• PubChem CID: 12253549

CALCULATED PROPERTIES

• Acid pKa: 17.705433
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.478369
• LogD (pH = 7.4): 2.478369
• Log P: 2.478369
• Molar Refractivity: 111.0618 cm^3
• Polarizability: 42.870674 Å^3
• Polar Surface Area: 132.23 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%