4-[2-[(11-oxidanyl-6,11-dihydrobenzo[c][1]benzoxepin-2-yl)carbonylamino]phenyl]sulfanylbutanoic acid

Systemtic Name: 4-[2-[(11-oxidanyl-6,11-dihydrobenzo[c][1]benzoxepin-2-yl)carbonylamino]phenyl]sulfanylbutanoic acid Openeye Name: 4-[2-[(11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonyl)amino]phenyl]sulfanylbutanoic acid CAS Name: 4-[[2-[[(11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-2-yl)-oxomethyl]amino]phenyl]thio]butanoic acid IUPAC Name: 4-[2-[(11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonyl)amino]phenyl]sulfanylbutanoic acid Traditional Name: 4-[[2-[(11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-2-carbonyl)amino]phenyl]thio]butyric acid Formula: C25H23NO5S MolecularWeight: 449.51882

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)NC4=CC=CC=C4SCCCC(=O)O)O

Isomeric SMILES

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)NC4=CC=CC=C4SCCCC(=O)O)O

InChI

InChI=1S/C25H23NO5S/c27-23(28)10-5-13-32-22-9-4-3-8-20(22)26-25(30)16-11-12-21-19(14-16)24(29)18-7-2-1-6-17(18)15-31-21/h1-4,6-9,11-12,14,24,29H,5,10,13,15H2,(H,26,30)(H,27,28)