[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate

Systemtic Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate CAS Name: 3-cyano-6-cyclopropyl-2-(methylthio)-4-pyridinecarboxylic acid [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate Traditional Name: 3-cyano-6-cyclopropyl-2-(methylthio)isonicotinic acid [2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C22H21N3O5S MolecularWeight: 439.48424

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

Isomeric SMILES

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

InChI

InChI=1S/C22H21N3O5S/c1-12(20(26)24-10-13-3-6-18-19(7-13)29-11-28-18)30-22(27)15-8-17(14-4-5-14)25-21(31-2)16(15)9-23/h3,6-8,12,14H,4-5,10-11H2,1-2H3,(H,24,26)