4-[2-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylethanoylamino]benzoate

Systemtic Name: 4-[2-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylethanoylamino]benzoate Openeye Name: 4-[[2-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate CAS Name: 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]benzoate IUPAC Name: 4-[[2-(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)thio]acetyl]amino]benzoate Formula: C17H15N3O3S MolecularWeight: 341.3843

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C(=C1C#N)SCC(=O)NC2=CC=C(C=C2)C(=O)[O-])C

Isomeric SMILES

CC1=CC(=[NH+]C(=C1C#N)SCC(=O)NC2=CC=C(C=C2)C(=O)[O-])C

InChI

InChI=1S/C17H15N3O3S/c1-10-7-11(2)19-16(14(10)8-18)24-9-15(21)20-13-5-3-12(4-6-13)17(22)23/h3-7H,9H2,1-2H3,(H,20,21)(H,22,23)