methyl 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylate

Systemtic Name: methyl 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylate Openeye Name: methyl 11-(3-pyridylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylate CAS Name: 11-(3-pyridinylmethylthio)-6,11-dihydrobenzo[c][1]benzothiepin-2-carboxylic acid methyl ester IUPAC Name: methyl 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylate Traditional Name: 11-(3-pyridylmethylthio)-6,11-dihydrobenzo[c][1]benzothiepin-2-carboxylic acid methyl ester Formula: C22H19NO2S2 MolecularWeight: 393.52176

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)SCC3=CC=CC=C3C2SCC4=CN=CC=C4

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)SCC3=CC=CC=C3C2SCC4=CN=CC=C4

InChI

InChI=1S/C22H19NO2S2/c1-25-22(24)16-8-9-20-19(11-16)21(27-13-15-5-4-10-23-12-15)18-7-3-2-6-17(18)14-26-20/h2-12,21H,13-14H2,1H3