dimethyl 2-[(E)-4-chloranyl-2-cyano-1-morpholin-4-yl-3-phenyl-but-1-enyl]sulfanylpropanedioate

Systemtic Name: dimethyl 2-[(E)-4-chloranyl-2-cyano-1-morpholin-4-yl-3-phenyl-but-1-enyl]sulfanylpropanedioate Openeye Name: dimethyl 2-[(E)-4-chloro-2-cyano-1-morpholino-3-phenyl-but-1-enyl]sulfanylpropanedioate CAS Name: 2-[[(E)-4-chloro-2-cyano-1-(4-morpholinyl)-3-phenylbut-1-enyl]thio]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[(E)-4-chloro-2-cyano-1-morpholin-4-yl-3-phenylbut-1-enyl]sulfanylpropanedioate Traditional Name: 2-[[(E)-4-chloro-2-cyano-1-morpholino-3-phenyl-but-1-enyl]thio]malonic acid dimethyl ester Formula: C20H23ClN2O5S MolecularWeight: 438.92502

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C(=O)OC)SC(=C(C#N)C(CCl)C1=CC=CC=C1)N2CCOCC2

Isomeric SMILES

COC(=O)C(C(=O)OC)S/C(=C(/C#N)\C(CCl)C1=CC=CC=C1)/N2CCOCC2

InChI

InChI=1S/C20H23ClN2O5S/c1-26-19(24)17(20(25)27-2)29-18(23-8-10-28-11-9-23)16(13-22)15(12-21)14-6-4-3-5-7-14/h3-7,15,17H,8-12H2,1-2H3/b18-16-