methyl 3-[4-(2-methylsulfanylphenyl)carbonyl-2-oxidanylidene-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

Systemtic Name: methyl 3-[4-(2-methylsulfanylphenyl)carbonyl-2-oxidanylidene-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate Openeye Name: methyl 3-[4-(2-methylsulfanylbenzoyl)-2-oxo-6-(4-pyridylmethoxy)-1,4-diazepan-1-yl]propanoate CAS Name: 3-[4-[[2-(methylthio)phenyl]-oxomethyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-(2-methylsulfanylbenzoyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate Traditional Name: 3-[2-keto-4-[2-(methylthio)benzoyl]-6-(4-pyridylmethoxy)-1,4-diazepan-1-yl]propionic acid methyl ester Formula: C23H27N3O5S MolecularWeight: 457.54258

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCN1CC(CN(CC1=O)C(=O)C2=CC=CC=C2SC)OCC3=CC=NC=C3

Isomeric SMILES

COC(=O)CCN1CC(CN(CC1=O)C(=O)C2=CC=CC=C2SC)OCC3=CC=NC=C3

InChI

InChI=1S/C23H27N3O5S/c1-30-22(28)9-12-25-13-18(31-16-17-7-10-24-11-8-17)14-26(15-21(25)27)23(29)19-5-3-4-6-20(19)32-2/h3-8,10-11,18H,9,12-16H2,1-2H3