dimethyl 2-[[4-(2-oxidanylidene-2-phenylmethoxy-ethyl)-1,4-diazepan-1-yl]carbothioylamino]butanedioate

Systemtic Name: dimethyl 2-[[4-(2-oxidanylidene-2-phenylmethoxy-ethyl)-1,4-diazepan-1-yl]carbothioylamino]butanedioate Openeye Name: dimethyl 2-[[4-(2-benzyloxy-2-oxo-ethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate CAS Name: 2-[[[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate Traditional Name: 2-[[4-(2-benzoxy-2-keto-ethyl)-1,4-diazepane-1-carbothioyl]amino]succinic acid dimethyl ester Formula: C21H29N3O6S MolecularWeight: 451.53646

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC(=O)OCC2=CC=CC=C2

Isomeric SMILES

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H29N3O6S/c1-28-18(25)13-17(20(27)29-2)22-21(31)24-10-6-9-23(11-12-24)14-19(26)30-15-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3,(H,22,31)