(3R,4R)-5-cyano-4-(4-fluorophenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydropyridin-2-olate

Systemtic Name: (3R,4R)-5-cyano-4-(4-fluorophenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydropyridin-2-olate Openeye Name: (3R,4R)-5-cyano-4-(4-fluorophenyl)-3-[4-(4-pyridyl)pyridin-1-ium-1-yl]-6-sulfanyl-3,4-dihydropyridin-2-olate CAS Name: (3R,4R)-5-cyano-4-(4-fluorophenyl)-6-mercapto-3-(4-pyridin-4-yl-1-pyridin-1-iumyl)-3,4-dihydropyridin-2-olate IUPAC Name: (3R,4R)-5-cyano-4-(4-fluorophenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydropyridin-2-olate Traditional Name: (3R,4R)-5-cyano-4-(4-fluorophenyl)-6-mercapto-3-[4-(4-pyridyl)pyridin-1-ium-1-yl]-3,4-dihydropyridin-2-olate Formula: C22H15FN4OS MolecularWeight: 402.444103

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2C(C(=NC(=C2C#N)S)[O-])[N+]3=CC=C(C=C3)C4=CC=NC=C4)F

Isomeric SMILES

C1=CC(=CC=C1[C@H]2[C@H](C(=NC(=C2C#N)S)[O-])[N+]3=CC=C(C=C3)C4=CC=NC=C4)F

InChI

InChI=1S/C22H15FN4OS/c23-17-3-1-16(2-4-17)19-18(13-24)22(29)26-21(28)20(19)27-11-7-15(8-12-27)14-5-9-25-10-6-14/h1-12,19-20H,(H-,26,28,29)/t19-,20-/m1/s1