11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

Systemtic Name: 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Openeye Name: 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid CAS Name: 11-[2-(4-phenyl-1-piperazinyl)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: 11-[2-(4-phenylpiperazino)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid Formula: C27H28N2O3S MolecularWeight: 460.58782

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCSC2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)O)C5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1CCSC2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)O)C5=CC=CC=C5

InChI

InChI=1S/C27H28N2O3S/c30-27(31)20-10-11-25-24(18-20)26(23-9-5-4-6-21(23)19-32-25)33-17-16-28-12-14-29(15-13-28)22-7-2-1-3-8-22/h1-11,18,26H,12-17,19H2,(H,30,31)