2-[1-(2,2-dimethylpropyl)-7-methylsulfanyl-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoic acid

Systemtic Name: 2-[1-(2,2-dimethylpropyl)-7-methylsulfanyl-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoic acid Openeye Name: 2-[1-(2,2-dimethylpropyl)-7-methylsulfanyl-5-(1-naphthyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid CAS Name: 2-[1-(2,2-dimethylpropyl)-7-(methylthio)-5-(1-naphthalenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid IUPAC Name: 2-[1-(2,2-dimethylpropyl)-7-methylsulfanyl-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid Traditional Name: 2-[2-keto-7-(methylthio)-5-(1-naphthyl)-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetic acid Formula: C27H29NO4S MolecularWeight: 463.58846

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CN1C2=C(C=C(C=C2)SC)C(OC(C1=O)CC(=O)O)C3=CC=CC4=CC=CC=C43

Isomeric SMILES

CC(C)(C)CN1C2=C(C=C(C=C2)SC)C(OC(C1=O)CC(=O)O)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C27H29NO4S/c1-27(2,3)16-28-22-13-12-18(33-4)14-21(22)25(32-23(26(28)31)15-24(29)30)20-11-7-9-17-8-5-6-10-19(17)20/h5-14,23,25H,15-16H2,1-4H3,(H,29,30)