2,6-dimethyl-5-nitro-4-[2-(phenylmethylsulfanyl)phenyl]-1,4-dihydropyridine-3-carboxylate

Systemtic Name: 2,6-dimethyl-5-nitro-4-[2-(phenylmethylsulfanyl)phenyl]-1,4-dihydropyridine-3-carboxylate Openeye Name: 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate CAS Name: 2,6-dimethyl-5-nitro-4-[2-(phenylmethylthio)phenyl]-1,4-dihydropyridine-3-carboxylate IUPAC Name: 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate Traditional Name: 4-[2-(benzylthio)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate Formula: C21H19N2O4S- MolecularWeight: 395.45156

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2SCC3=CC=CC=C3)C(=O)[O-]

Isomeric SMILES

CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2SCC3=CC=CC=C3)C(=O)[O-]

InChI

InChI=1S/C21H20N2O4S/c1-13-18(21(24)25)19(20(23(26)27)14(2)22-13)16-10-6-7-11-17(16)28-12-15-8-4-3-5-9-15/h3-11,19,22H,12H2,1-2H3,(H,24,25)/p-1