(E)-but-2-enedioic acid; O3-ethyl O5-methyl 2-(2-azanylethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Systemtic Name: (E)-but-2-enedioic acid; O3-ethyl O5-methyl 2-(2-azanylethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Openeye Name: O3-ethyl O5-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; fumaric acid CAS Name: 2-[(2-aminoethylthio)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester; (E)-2-butenedioic acid IUPAC Name: (E)-but-2-enedioic acid; 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Traditional Name: 2-[(2-aminoethylthio)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester; fumaric acid Formula: C24H29N3O10S MolecularWeight: 551.56616

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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)CSCCN.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CSCCN.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H25N3O6S.C4H4O4/c1-4-29-20(25)18-15(11-30-9-8-21)22-12(2)16(19(24)28-3)17(18)13-6-5-7-14(10-13)23(26)27;5-3(6)1-2-4(7)8/h5-7,10,17,22H,4,8-9,11,21H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+