(3R,4S)-4-(4-bromophenyl)-5-cyano-3-(2-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydropyridin-2-olate

Systemtic Name: (3R,4S)-4-(4-bromophenyl)-5-cyano-3-(2-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydropyridin-2-olate Openeye Name: (3R,4S)-4-(4-bromophenyl)-5-cyano-3-(2-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydropyridin-2-olate CAS Name: (3R,4S)-4-(4-bromophenyl)-5-cyano-6-mercapto-3-(2-methyl-1-pyridin-1-iumyl)-3,4-dihydropyridin-2-olate IUPAC Name: (3R,4S)-4-(4-bromophenyl)-5-cyano-3-(2-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydropyridin-2-olate Traditional Name: (3R,4S)-4-(4-bromophenyl)-5-cyano-6-mercapto-3-(2-methylpyridin-1-ium-1-yl)-3,4-dihydropyridin-2-olate Formula: C18H14BrN3OS MolecularWeight: 400.29226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=[N+]1C2C(C(=C(N=C2[O-])S)C#N)C3=CC=C(C=C3)Br

Isomeric SMILES

CC1=CC=CC=[N+]1[C@@H]2[C@H](C(=C(N=C2[O-])S)C#N)C3=CC=C(C=C3)Br

InChI

InChI=1S/C18H14BrN3OS/c1-11-4-2-3-9-22(11)16-15(12-5-7-13(19)8-6-12)14(10-20)18(24)21-17(16)23/h2-9,15-16H,1H3,(H-,21,23,24)/t15-,16+/m0/s1