methyl 2-[6-azanyl-3,5-dicyano-4-(4-hydroxyphenyl)pyridin-1-ium-2-yl]sulfanylethanoate

Systemtic Name: methyl 2-[6-azanyl-3,5-dicyano-4-(4-hydroxyphenyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: methyl 2-[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridin-1-iumyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)pyridin-1-ium-2-yl]thio]acetic acid methyl ester Formula: C16H13N4O3S+ MolecularWeight: 341.36442

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=C(C=C2)O)C#N

Isomeric SMILES

COC(=O)CSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=C(C=C2)O)C#N

InChI

InChI=1S/C16H12N4O3S/c1-23-13(22)8-24-16-12(7-18)14(11(6-17)15(19)20-16)9-2-4-10(21)5-3-9/h2-5,21H,8H2,1H3,(H2,19,20)/p+1