tert-butyl 2-[4-[4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6}-benzothiepin-7-yl]phenoxy]ethanoate

Systemtic Name: tert-butyl 2-[4-[4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6}-benzothiepin-7-yl]phenoxy]ethanoate Openeye Name: tert-butyl 2-[4-[4-[[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiepin-7-yl]phenoxy]acetate CAS Name: 2-[4-[4-[[4-[[methyl(4-oxanyl)amino]methyl]anilino]-oxomethyl]-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiepin-7-yl]phenoxy]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-[4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiepin-7-yl]phenoxy]acetate Traditional Name: 2-[4-[1,1-diketo-4-[[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]carbamoyl]-2,3-dihydro-1$l^{6}-benzothiepin-7-yl]phenoxy]acetic acid tert-butyl ester Formula: C36H42N2O7S MolecularWeight: 646.79288

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)COC1=CC=C(C=C1)C2=CC3=C(C=C2)S(=O)(=O)CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5

Isomeric SMILES

CC(C)(C)OC(=O)COC1=CC=C(C=C1)C2=CC3=C(C=C2)S(=O)(=O)CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5

InChI

InChI=1S/C36H42N2O7S/c1-36(2,3)45-34(39)24-44-32-12-7-26(8-13-32)27-9-14-33-29(21-27)22-28(17-20-46(33,41)42)35(40)37-30-10-5-25(6-11-30)23-38(4)31-15-18-43-19-16-31/h5-14,21-22,31H,15-20,23-24H2,1-4H3,(H,37,40)