(4-oxidanylidene-1-sulfanyl-pentyl) 2,6-dimethyl-4-(3-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylate

Systemtic Name: (4-oxidanylidene-1-sulfanyl-pentyl) 2,6-dimethyl-4-(3-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylate Openeye Name: (4-oxo-1-sulfanyl-pentyl) 2,6-dimethyl-4-(m-tolyl)-5-nitro-1,4-dihydropyridine-3-carboxylate CAS Name: 2,6-dimethyl-4-(3-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid (1-mercapto-4-oxopentyl) ester IUPAC Name: (4-oxo-1-sulfanylpentyl) 2,6-dimethyl-4-(3-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylate Traditional Name: 2,6-dimethyl-4-(m-tolyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid (4-keto-1-mercapto-pentyl) ester Formula: C20H24N2O5S MolecularWeight: 404.47996

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2C(=C(NC(=C2[N+](=O)[O-])C)C)C(=O)OC(CCC(=O)C)S

Isomeric SMILES

CC1=CC=CC(=C1)C2C(=C(NC(=C2[N+](=O)[O-])C)C)C(=O)OC(CCC(=O)C)S

InChI

InChI=1S/C20H24N2O5S/c1-11-6-5-7-15(10-11)18-17(13(3)21-14(4)19(18)22(25)26)20(24)27-16(28)9-8-12(2)23/h5-7,10,16,18,21,28H,8-9H2,1-4H3