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

Systemtic Name: methyl 3-[4-(2-methylsulfanylethanoyl)-2-oxidanylidene-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate Openeye Name: methyl 3-[4-(2-methylsulfanylacetyl)-2-oxo-6-(4-pyridylmethoxy)-1,4-diazepan-1-yl]propanoate CAS Name: 3-[4-[2-(methylthio)-1-oxoethyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-(2-methylsulfanylacetyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate Traditional Name: 3-[2-keto-4-[2-(methylthio)acetyl]-6-(4-pyridylmethoxy)-1,4-diazepan-1-yl]propionic acid methyl ester Formula: C18H25N3O5S MolecularWeight: 395.4732

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCN1CC(CN(CC1=O)C(=O)CSC)OCC2=CC=NC=C2

Isomeric SMILES

COC(=O)CCN1CC(CN(CC1=O)C(=O)CSC)OCC2=CC=NC=C2

InChI

InChI=1S/C18H25N3O5S/c1-25-18(24)5-8-20-9-15(26-12-14-3-6-19-7-4-14)10-21(11-16(20)22)17(23)13-27-2/h3-4,6-7,15H,5,8-13H2,1-2H3