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

Systemtic Name: 4-[2-(3-cyano-6-methyl-pyridin-1-ium-2-yl)sulfanylethanoylamino]benzoate Openeye Name: 4-[[2-(3-cyano-6-methyl-pyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate CAS Name: 4-[[2-[(3-cyano-6-methyl-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]benzoate IUPAC Name: 4-[[2-(3-cyano-6-methylpyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(3-cyano-6-methyl-pyridin-1-ium-2-yl)thio]acetyl]amino]benzoate Formula: C16H13N3O3S MolecularWeight: 327.35772

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C(=C(C=C1)C#N)SCC(=O)NC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

CC1=[NH+]C(=C(C=C1)C#N)SCC(=O)NC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C16H13N3O3S/c1-10-2-3-12(8-17)15(18-10)23-9-14(20)19-13-6-4-11(5-7-13)16(21)22/h2-7H,9H2,1H3,(H,19,20)(H,21,22)