11-(2-piperazin-1-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

Systemtic Name: 11-(2-piperazin-1-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Openeye Name: 11-(2-piperazin-1-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid CAS Name: 11-[2-(1-piperazinyl)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: 11-(2-piperazin-1-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: 11-(2-piperazinoethylthio)-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid Formula: C21H24N2O3S MolecularWeight: 384.49186

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O3S/c24-21(25)15-5-6-19-18(13-15)20(17-4-2-1-3-16(17)14-26-19)27-12-11-23-9-7-22-8-10-23/h1-6,13,20,22H,7-12,14H2,(H,24,25)