ethyl 2-(carbamimidoylsulfanylmethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

Systemtic Name: ethyl 2-(carbamimidoylsulfanylmethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate Openeye Name: ethyl 2-(carbamimidoylsulfanylmethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate CAS Name: 2-[(carbamimidoylthio)methyl]-5-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(carbamimidoylsulfanylmethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate Traditional Name: 2-[(amidinothio)methyl]-5-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid ethyl ester Formula: C18H19N5O4S MolecularWeight: 401.43956

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C#N)C)CSC(=N)N

Isomeric SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C#N)C)CSC(=N)N

InChI

InChI=1S/C18H19N5O4S/c1-3-27-17(24)16-14(9-28-18(20)21)22-10(2)13(8-19)15(16)11-5-4-6-12(7-11)23(25)26/h4-7,15,22H,3,9H2,1-2H3,(H3,20,21)