11-[2-(phenylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid

Systemtic Name: 11-[2-(phenylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid Openeye Name: 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid CAS Name: 11-[2-(benzenesulfonamido)ethylthio]-6,11-dihydrobenzo[c][1]benzothiepin-2-carboxylic acid IUPAC Name: 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid Traditional Name: 11-[2-(benzenesulfonamido)ethylthio]-6,11-dihydrobenzo[c][1]benzothiepin-2-carboxylic acid Formula: C23H21NO4S3 MolecularWeight: 471.61214

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C(C3=C(S1)C=CC(=C3)C(=O)O)SCCNS(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1C2=CC=CC=C2C(C3=C(S1)C=CC(=C3)C(=O)O)SCCNS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H21NO4S3/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)29-13-12-24-31(27,28)18-7-2-1-3-8-18/h1-11,14,22,24H,12-13,15H2,(H,25,26)