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

Systemtic Name: sodium 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-3-carboxylate Openeye Name: sodium 11-(3-pyridylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-3-carboxylate CAS Name: sodium 11-(3-pyridinylmethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-3-carboxylate IUPAC Name: sodium 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-3-carboxylate Traditional Name: sodium 11-(3-pyridylmethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-3-carboxylate Formula: C21H16NNaO3S MolecularWeight: 385.41141

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C(C3=C(O1)C=C(C=C3)C(=O)[O-])SCC4=CN=CC=C4.[Na+]

Isomeric SMILES

C1C2=CC=CC=C2C(C3=C(O1)C=C(C=C3)C(=O)[O-])SCC4=CN=CC=C4.[Na+]

InChI

InChI=1S/C21H17NO3S.Na/c23-21(24)15-7-8-18-19(10-15)25-12-16-5-1-2-6-17(16)20(18)26-13-14-4-3-9-22-11-14;/h1-11,20H,12-13H2,(H,23,24);/q;+1/p-1