[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxidanylidene-propan-2-yl] pyridine-4-carboxylate

Systemtic Name: [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxidanylidene-propan-2-yl] pyridine-4-carboxylate Openeye Name: [2-[(3-cyano-4,5-dihydrobenzo[g]benzothiophen-2-yl)amino]-1-methyl-2-oxo-ethyl] pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate Traditional Name: isonicotinic acid [2-[(3-cyano-4,5-dihydrobenzo[g]benzothiophen-2-yl)amino]-2-keto-1-methyl-ethyl] ester Formula: C22H17N3O3S MolecularWeight: 403.45368

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C2=C(S1)C3=CC=CC=C3CC2)C#N)OC(=O)C4=CC=NC=C4

Isomeric SMILES

CC(C(=O)NC1=C(C2=C(S1)C3=CC=CC=C3CC2)C#N)OC(=O)C4=CC=NC=C4

InChI

InChI=1S/C22H17N3O3S/c1-13(28-22(27)15-8-10-24-11-9-15)20(26)25-21-18(12-23)17-7-6-14-4-2-3-5-16(14)19(17)29-21/h2-5,8-11,13H,6-7H2,1H3,(H,25,26)