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

Systemtic Name: (phenylmethyl) 2-[6-azanyl-3,5-dicyano-4-(3-fluorophenyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: benzyl 2-[6-amino-3,5-dicyano-4-(3-fluorophenyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-amino-3,5-dicyano-4-(3-fluorophenyl)-2-pyridin-1-iumyl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[6-amino-3,5-dicyano-4-(3-fluorophenyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[[6-amino-3,5-dicyano-4-(3-fluorophenyl)pyridin-1-ium-2-yl]thio]acetic acid benzyl ester Formula: C22H16FN4O2S+ MolecularWeight: 419.451443

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)CSC2=C(C(=C(C(=[NH+]2)N)C#N)C3=CC(=CC=C3)F)C#N

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CSC2=C(C(=C(C(=[NH+]2)N)C#N)C3=CC(=CC=C3)F)C#N

InChI

InChI=1S/C22H15FN4O2S/c23-16-8-4-7-15(9-16)20-17(10-24)21(26)27-22(18(20)11-25)30-13-19(28)29-12-14-5-2-1-3-6-14/h1-9H,12-13H2,(H2,26,27)/p+1