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

Systemtic Name: (3R,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate Openeye Name: (3R,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate CAS Name: (3R,4S)-5-cyano-6-mercapto-4-(4-methoxycarbonylphenyl)-3-(1-pyridin-1-iumyl)-3,4-dihydropyridin-2-olate IUPAC Name: (3R,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate Traditional Name: (3R,4S)-4-(4-carbomethoxyphenyl)-5-cyano-6-mercapto-3-pyridin-1-ium-1-yl-3,4-dihydropyridin-2-olate Formula: C19H15N3O3S MolecularWeight: 365.4057

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H15N3O3S/c1-25-19(24)13-7-5-12(6-8-13)15-14(11-20)18(26)21-17(23)16(15)22-9-3-2-4-10-22/h2-10,15-16H,1H3,(H-,21,23,26)/t15-,16+/m0/s1