diethyl 2-[(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)methyl]propanedioate

Systemtic Name: diethyl 2-[(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)methyl]propanedioate Openeye Name: diethyl 2-[(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)methyl]propanedioate CAS Name: 2-[(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)methyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-[(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)methyl]propanedioate Traditional Name: 2-[(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)methyl]malonic acid diethyl ester Formula: C23H23NO4S MolecularWeight: 409.49802

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC1=CC=CC2=C1SC3=C(CC2)C=CC(=C3)C#N)C(=O)OCC

Isomeric SMILES

CCOC(=O)C(CC1=CC=CC2=C1SC3=C(CC2)C=CC(=C3)C#N)C(=O)OCC

InChI

InChI=1S/C23H23NO4S/c1-3-27-22(25)19(23(26)28-4-2)13-18-7-5-6-17-11-10-16-9-8-15(14-24)12-20(16)29-21(17)18/h5-9,12,19H,3-4,10-11,13H2,1-2H3