[(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] 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 [(E)-4-amino-3-cyano-2-oxopent-3-enyl] ester IUPAC Name: [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 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 [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C21H18N4O6S MolecularWeight: 454.45582

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

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/h2-7H,9-11,23H2,1H3,(H,25,27)/b15-12+