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

Systemtic Name: (phenylmethyl) 2-[6-azanyl-3,5-dicyano-4-(furan-2-yl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: benzyl 2-[6-amino-3,5-dicyano-4-(2-furyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-amino-3,5-dicyano-4-(2-furanyl)-2-pyridin-1-iumyl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[6-amino-3,5-dicyano-4-(furan-2-yl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[[6-amino-3,5-dicyano-4-(2-furyl)pyridin-1-ium-2-yl]thio]acetic acid benzyl ester Formula: C20H15N4O3S+ MolecularWeight: 391.4231

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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=CO3)C#N

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CSC2=C(C(=C(C(=[NH+]2)N)C#N)C3=CC=CO3)C#N

InChI

InChI=1S/C20H14N4O3S/c21-9-14-18(16-7-4-8-26-16)15(10-22)20(24-19(14)23)28-12-17(25)27-11-13-5-2-1-3-6-13/h1-8H,11-12H2,(H2,23,24)/p+1