[2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: [2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-2-oxo-ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-(1-pyrrolyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-pyrrol-1-yl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid [2-[(1-cyanocyclohexyl)amino]-2-keto-ethyl] ester Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=C(SC3=C2CCCC3)N4C=CC=C4

Isomeric SMILES

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=C(SC3=C2CCCC3)N4C=CC=C4

InChI

InChI=1S/C22H25N3O3S/c23-15-22(10-4-1-5-11-22)24-18(26)14-28-21(27)19-16-8-2-3-9-17(16)29-20(19)25-12-6-7-13-25/h6-7,12-13H,1-5,8-11,14H2,(H,24,26)