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

Systemtic Name: 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Openeye Name: 11-(3-pyridylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid CAS Name: 11-(3-pyridinylmethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: 11-(3-pyridylmethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid Formula: C21H17NO3S MolecularWeight: 363.42958

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)O)SCC4=CN=CC=C4

Isomeric SMILES

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)O)SCC4=CN=CC=C4

InChI

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