diethyl 2-[(9-cyano-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)methyl]propanedioate

Systemtic Name: diethyl 2-[(9-cyano-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)methyl]propanedioate Openeye Name: diethyl 2-[(9-cyano-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)methyl]propanedioate CAS Name: 2-[(9-cyano-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)methyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-[(9-cyano-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)methyl]propanedioate Traditional Name: 2-[(9-cyano-5,6-dihydrobenzo[b][1]benzothiepin-3-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=CC2=C(C=C1)SC3=C(CC2)C=CC(=C3)C#N)C(=O)OCC

Isomeric SMILES

CCOC(=O)C(CC1=CC2=C(C=C1)SC3=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)12-15-6-10-20-18(11-15)9-8-17-7-5-16(14-24)13-21(17)29-20/h5-7,10-11,13,19H,3-4,8-9,12H2,1-2H3