O5-tert-butyl O3-ethyl 2-(carbamimidoylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Systemtic Name: O5-tert-butyl O3-ethyl 2-(carbamimidoylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Openeye Name: O5-tert-butyl O3-ethyl 2-(carbamimidoylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate CAS Name: 2-[(carbamimidoylthio)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-tert-butyl ester O3-ethyl ester IUPAC Name: 5-O-tert-butyl 3-O-ethyl 2-(carbamimidoylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Traditional Name: 2-[(amidinothio)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-tert-butyl ester O3-ethyl ester Formula: C22H28N4O6S MolecularWeight: 476.54592

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N4O6S/c1-6-31-19(27)18-15(11-33-21(23)24)25-12(2)16(20(28)32-22(3,4)5)17(18)13-8-7-9-14(10-13)26(29)30/h7-10,17,25H,6,11H2,1-5H3,(H3,23,24)