[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate

Systemtic Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate Openeye Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate CAS Name: 3-cyano-6-cyclopropyl-2-(methylthio)-4-pyridinecarboxylic acid [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate Traditional Name: 3-cyano-6-cyclopropyl-2-(methylthio)isonicotinic acid [2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl] ester Formula: C23H23N3O3S2 MolecularWeight: 453.57702

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

Isomeric SMILES

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

InChI

InChI=1S/C23H23N3O3S2/c1-14-9-10-26(19-5-3-4-6-20(19)31-14)21(27)13-29-23(28)16-11-18(15-7-8-15)25-22(30-2)17(16)12-24/h3-6,11,14-15H,7-10,13H2,1-2H3