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

Systemtic Name: methyl 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-3-carboxylate Openeye Name: methyl 11-(3-pyridylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-3-carboxylate CAS Name: 11-(3-pyridinylmethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-3-carboxylic acid methyl ester IUPAC Name: methyl 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-3-carboxylate Traditional Name: 11-(3-pyridylmethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-3-carboxylic acid methyl ester Formula: C22H19NO3S MolecularWeight: 377.45616

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(C3=CC=CC=C3CO2)SCC4=CN=CC=C4

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(C3=CC=CC=C3CO2)SCC4=CN=CC=C4

InChI

InChI=1S/C22H19NO3S/c1-25-22(24)16-8-9-19-20(11-16)26-13-17-6-2-3-7-18(17)21(19)27-14-15-5-4-10-23-12-15/h2-12,21H,13-14H2,1H3