2-[11-(2-piperazin-1-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]ethanoic acid

Systemtic Name: 2-[11-(2-piperazin-1-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]ethanoic acid Openeye Name: 2-[11-(2-piperazin-1-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid CAS Name: 2-[11-[2-(1-piperazinyl)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid IUPAC Name: 2-[11-(2-piperazin-1-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid Traditional Name: 2-[11-(2-piperazinoethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid Formula: C22H26N2O3S MolecularWeight: 398.51844

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)CCSC2C3=CC=CC=C3COC4=C2C=C(C=C4)CC(=O)O

Isomeric SMILES

C1CN(CCN1)CCSC2C3=CC=CC=C3COC4=C2C=C(C=C4)CC(=O)O

InChI

InChI=1S/C22H26N2O3S/c25-21(26)14-16-5-6-20-19(13-16)22(18-4-2-1-3-17(18)15-27-20)28-12-11-24-9-7-23-8-10-24/h1-6,13,22-23H,7-12,14-15H2,(H,25,26)