(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]sulfanylpyridine-3-carboxylate CAS Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate Traditional Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]thio]nicotinic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C21H18N4O6S MolecularWeight: 454.45582

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H18N4O6S/c1-12(23)15(8-22)16(26)9-29-21(28)14-3-2-6-24-20(14)32-10-19(27)25-13-4-5-17-18(7-13)31-11-30-17/h2-7,15,23H,9-11H2,1H3,(H,25,27)