(6-chloranylpyridin-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate

Systemtic Name: (6-chloranylpyridin-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate Openeye Name: (6-chloro-3-pyridyl)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 (6-chloro-3-pyridinyl)methyl ester IUPAC Name: (6-chloropyridin-3-yl)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 (6-chloro-3-pyridyl)methyl ester Formula: C21H16ClN3O5S MolecularWeight: 457.88684

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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=CN=C(C=C4)Cl

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=C(C=CC=N3)C(=O)OCC4=CN=C(C=C4)Cl

InChI

InChI=1S/C21H16ClN3O5S/c22-18-6-3-13(9-24-18)10-28-21(27)15-2-1-7-23-20(15)31-11-19(26)25-14-4-5-16-17(8-14)30-12-29-16/h1-9H,10-12H2,(H,25,26)