(5-cyano-2-fluoranyl-phenyl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate

Systemtic Name: (5-cyano-2-fluoranyl-phenyl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate Openeye Name: (5-cyano-2-fluoro-phenyl)methyl 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 (5-cyano-2-fluorophenyl)methyl ester IUPAC Name: (5-cyano-2-fluorophenyl)methyl 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 (5-cyano-2-fluoro-benzyl) ester Formula: C23H16FN3O5S MolecularWeight: 465.453643

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=C(C=CC=N3)C(=O)OCC4=C(C=CC(=C4)C#N)F

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=C(C=CC=N3)C(=O)OCC4=C(C=CC(=C4)C#N)F

InChI

InChI=1S/C23H16FN3O5S/c24-18-5-3-14(10-25)8-15(18)11-30-23(29)17-2-1-7-26-22(17)33-12-21(28)27-16-4-6-19-20(9-16)32-13-31-19/h1-9H,11-13H2,(H,27,28)