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

Systemtic Name: [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxidanylidene-ethyl] 2-methylquinoline-4-carboxylate Openeye Name: [2-[(3-cyano-4,5-dihydrobenzo[g]benzothiophen-2-yl)amino]-2-oxo-ethyl] 2-methylquinoline-4-carboxylate CAS Name: 2-methyl-4-quinolinecarboxylic acid [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate Traditional Name: 2-methylcinchoninic acid [2-[(3-cyano-4,5-dihydrobenzo[g]benzothiophen-2-yl)amino]-2-keto-ethyl] ester Formula: C26H19N3O3S MolecularWeight: 453.51236

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=CC=CC=C2C(=C1)C(=O)OCC(=O)NC3=C(C4=C(S3)C5=CC=CC=C5CC4)C#N

Isomeric SMILES

CC1=NC2=CC=CC=C2C(=C1)C(=O)OCC(=O)NC3=C(C4=C(S3)C5=CC=CC=C5CC4)C#N

InChI

InChI=1S/C26H19N3O3S/c1-15-12-20(18-8-4-5-9-22(18)28-15)26(31)32-14-23(30)29-25-21(13-27)19-11-10-16-6-2-3-7-17(16)24(19)33-25/h2-9,12H,10-11,14H2,1H3,(H,29,30)