2-[6-azanyl-3-cyano-5-(phenylcarbamoyl)pyridin-1-ium-2-yl]sulfanylethanoate

Systemtic Name: 2-[6-azanyl-3-cyano-5-(phenylcarbamoyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: 2-[6-amino-3-cyano-5-(phenylcarbamoyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-amino-5-[anilino(oxo)methyl]-3-cyano-2-pyridin-1-iumyl]thio]acetate IUPAC Name: 2-[6-amino-3-cyano-5-(phenylcarbamoyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[[6-amino-3-cyano-5-(phenylcarbamoyl)pyridin-1-ium-2-yl]thio]acetate Formula: C15H12N4O3S MolecularWeight: 328.34578

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC(=O)C2=C([NH+]=C(C(=C2)C#N)SCC(=O)[O-])N

Isomeric SMILES

C1=CC=C(C=C1)NC(=O)C2=C([NH+]=C(C(=C2)C#N)SCC(=O)[O-])N

InChI

InChI=1S/C15H12N4O3S/c16-7-9-6-11(13(17)19-15(9)23-8-12(20)21)14(22)18-10-4-2-1-3-5-10/h1-6H,8H2,(H2,17,19)(H,18,22)(H,20,21)