methyl 3-azanyl-4-(4-cyano-1-oxidanyl-pyridin-1-ium-3-yl)sulfanyl-benzoate

Systemtic Name: methyl 3-azanyl-4-(4-cyano-1-oxidanyl-pyridin-1-ium-3-yl)sulfanyl-benzoate Openeye Name: methyl 3-amino-4-(4-cyano-1-hydroxy-pyridin-1-ium-3-yl)sulfanyl-benzoate CAS Name: 3-amino-4-[(4-cyano-1-hydroxy-3-pyridin-1-iumyl)thio]benzoic acid methyl ester IUPAC Name: methyl 3-amino-4-(4-cyano-1-hydroxypyridin-1-ium-3-yl)sulfanylbenzoate Traditional Name: 3-amino-4-[(4-cyano-1-hydroxy-pyridin-1-ium-3-yl)thio]benzoic acid methyl ester Formula: C14H12N3O3S+ MolecularWeight: 302.32838

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)SC2=C(C=C[N+](=C2)O)C#N)N

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)SC2=C(C=C[N+](=C2)O)C#N)N

InChI

InChI=1S/C14H12N3O3S/c1-20-14(18)9-2-3-12(11(16)6-9)21-13-8-17(19)5-4-10(13)7-15/h2-6,8,19H,16H2,1H3/q+1