methyl 4-[(3R,4S)-5-cyano-2-oxidanylidene-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridin-4-yl]benzoate

Systemtic Name: methyl 4-[(3R,4S)-5-cyano-2-oxidanylidene-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridin-4-yl]benzoate Openeye Name: methyl 4-[(3R,4S)-5-cyano-2-oxo-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridin-4-yl]benzoate CAS Name: 4-[(3R,4S)-5-cyano-6-mercapto-2-oxo-3-(1-pyridin-1-iumyl)-3,4-dihydro-1H-pyridin-4-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[(3R,4S)-5-cyano-2-oxo-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridin-4-yl]benzoate Traditional Name: 4-[(3R,4S)-5-cyano-2-keto-6-mercapto-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-4-yl]benzoic acid methyl ester Formula: C19H16N3O3S+ MolecularWeight: 366.41364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)NC(=C2C#N)S)[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)/p+1/t15-,16+/m0/s1