ethyl 3-[methyl-[[4-[[7-(4-morpholin-4-ylphenyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6}-benzothiepin-4-yl]carbonylamino]phenyl]methyl]amino]propanoate

Systemtic Name: ethyl 3-[methyl-[[4-[[7-(4-morpholin-4-ylphenyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6}-benzothiepin-4-yl]carbonylamino]phenyl]methyl]amino]propanoate Openeye Name: ethyl 3-[methyl-[[4-[[7-(4-morpholinophenyl)-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiepine-4-carbonyl]amino]phenyl]methyl]amino]propanoate CAS Name: 3-[methyl-[[4-[[[7-[4-(4-morpholinyl)phenyl]-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiepin-4-yl]-oxomethyl]amino]phenyl]methyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[methyl-[[4-[[7-(4-morpholin-4-ylphenyl)-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiepine-4-carbonyl]amino]phenyl]methyl]amino]propanoate Traditional Name: 3-[[4-[[1,1-diketo-7-(4-morpholinophenyl)-2,3-dihydro-1$l^{6}-benzothiepin-4-carbonyl]amino]benzyl]-methyl-amino]propionic acid ethyl ester Formula: C34H39N3O6S MolecularWeight: 617.75496

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(C)CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)N5CCOCC5)S(=O)(=O)CC2

Isomeric SMILES

CCOC(=O)CCN(C)CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)N5CCOCC5)S(=O)(=O)CC2

InChI

InChI=1S/C34H39N3O6S/c1-3-43-33(38)14-16-36(2)24-25-4-9-30(10-5-25)35-34(39)28-15-21-44(40,41)32-13-8-27(22-29(32)23-28)26-6-11-31(12-7-26)37-17-19-42-20-18-37/h4-13,22-23H,3,14-21,24H2,1-2H3,(H,35,39)