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

Systemtic Name: 11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Openeye Name: 11-[2-[4-(2-thienylsulfonyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid CAS Name: 11-[2-(4-thiophen-2-ylsulfonyl-1-piperazinyl)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: 11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: 11-[2-[4-(2-thienylsulfonyl)piperazino]ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid Formula: C25H26N2O5S3 MolecularWeight: 530.67934

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCSC2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)O)S(=O)(=O)C5=CC=CS5

Isomeric SMILES

C1CN(CCN1CCSC2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)O)S(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C25H26N2O5S3/c28-25(29)18-7-8-22-21(16-18)24(20-5-2-1-4-19(20)17-32-22)34-15-13-26-9-11-27(12-10-26)35(30,31)23-6-3-14-33-23/h1-8,14,16,24H,9-13,15,17H2,(H,28,29)