(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) octanoate

Systemtic Name: (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) octanoate Openeye Name: (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) octanoate CAS Name: octanoic acid (6-phenyl-7-pyrrolo[2,1-d][1,5]benzothiazepinyl) ester IUPAC Name: (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) octanoate Traditional Name: caprylic acid (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) ester Formula: C26H27NO2S MolecularWeight: 417.56308

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCCCCCCC(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C26H27NO2S/c1-2-3-4-5-9-18-24(28)29-25-22-16-12-19-27(22)21-15-10-11-17-23(21)30-26(25)20-13-7-6-8-14-20/h6-8,10-17,19H,2-5,9,18H2,1H3