[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl] 3-cyanobenzoate

Systemtic Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl] 3-cyanobenzoate Openeye Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl] 3-cyanobenzoate CAS Name: 3-cyanobenzoic acid [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] ester IUPAC Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-cyanobenzoate Traditional Name: 3-cyanobenzoic acid [2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl] ester Formula: C20H18N2O3S MolecularWeight: 366.43352

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC=CC(=C3)C#N

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C20H18N2O3S/c1-14-9-10-22(17-7-2-3-8-18(17)26-14)19(23)13-25-20(24)16-6-4-5-15(11-16)12-21/h2-8,11,14H,9-10,13H2,1H3/t14-/m0/s1