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

Systemtic Name: 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid Openeye Name: 11-(3-pyridylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid CAS Name: 11-(3-pyridinylmethylthio)-6,11-dihydrobenzo[c][1]benzothiepin-2-carboxylic acid IUPAC Name: 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid Traditional Name: 11-(3-pyridylmethylthio)-6,11-dihydrobenzo[c][1]benzothiepin-2-carboxylic acid Formula: C21H17NO2S2 MolecularWeight: 379.49518

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C(C3=C(S1)C=CC(=C3)C(=O)O)SCC4=CN=CC=C4

Isomeric SMILES

C1C2=CC=CC=C2C(C3=C(S1)C=CC(=C3)C(=O)O)SCC4=CN=CC=C4

InChI

InChI=1S/C21H17NO2S2/c23-21(24)15-7-8-19-18(10-15)20(26-12-14-4-3-9-22-11-14)17-6-2-1-5-16(17)13-25-19/h1-11,20H,12-13H2,(H,23,24)