diethyl 2-(carbamimidoylsulfanylmethyl)-4-(3-chlorophenyl)-6-cyano-1,4-dihydropyridine-3,5-dicarboxylate

Systemtic Name: diethyl 2-(carbamimidoylsulfanylmethyl)-4-(3-chlorophenyl)-6-cyano-1,4-dihydropyridine-3,5-dicarboxylate Openeye Name: diethyl 2-(carbamimidoylsulfanylmethyl)-4-(3-chlorophenyl)-6-cyano-1,4-dihydropyridine-3,5-dicarboxylate CAS Name: 2-[(carbamimidoylthio)methyl]-4-(3-chlorophenyl)-6-cyano-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester IUPAC Name: diethyl 2-(carbamimidoylsulfanylmethyl)-4-(3-chlorophenyl)-6-cyano-1,4-dihydropyridine-3,5-dicarboxylate Traditional Name: 2-[(amidinothio)methyl]-4-(3-chlorophenyl)-6-cyano-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester Formula: C20H21ClN4O4S MolecularWeight: 448.92314

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)Cl)C(=O)OCC)C#N)CSC(=N)N

Isomeric SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)Cl)C(=O)OCC)C#N)CSC(=N)N

InChI

InChI=1S/C20H21ClN4O4S/c1-3-28-18(26)16-13(9-22)25-14(10-30-20(23)24)17(19(27)29-4-2)15(16)11-6-5-7-12(21)8-11/h5-8,15,25H,3-4,10H2,1-2H3,(H3,23,24)