11-[2-[4-(2,3,4-trimethoxyphenyl)carbonylpiperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

Systemtic Name: 11-[2-[4-(2,3,4-trimethoxyphenyl)carbonylpiperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Openeye Name: 11-[2-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid CAS Name: 11-[2-[4-[oxo-(2,3,4-trimethoxyphenyl)methyl]-1-piperazinyl]ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: 11-[2-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: 11-[2-[4-(2,3,4-trimethoxybenzoyl)piperazino]ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid Formula: C31H34N2O7S MolecularWeight: 578.67586

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)C(=O)N2CCN(CC2)CCSC3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)O)OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)C(=O)N2CCN(CC2)CCSC3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)O)OC)OC

InChI

InChI=1S/C31H34N2O7S/c1-37-26-11-9-23(27(38-2)28(26)39-3)30(34)33-14-12-32(13-15-33)16-17-41-29-22-7-5-4-6-21(22)19-40-25-10-8-20(31(35)36)18-24(25)29/h4-11,18,29H,12-17,19H2,1-3H3,(H,35,36)