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

Systemtic Name: methyl 3-[4-(2-methylsulfanylpyridin-3-yl)carbonyl-2-oxidanylidene-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate Openeye Name: methyl 3-[4-(2-methylsulfanylpyridine-3-carbonyl)-2-oxo-6-(4-pyridylmethoxy)-1,4-diazepan-1-yl]propanoate CAS Name: 3-[4-[[2-(methylthio)-3-pyridinyl]-oxomethyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-(2-methylsulfanylpyridine-3-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate Traditional Name: 3-[2-keto-4-[2-(methylthio)nicotinoyl]-6-(4-pyridylmethoxy)-1,4-diazepan-1-yl]propionic acid methyl ester Formula: C22H26N4O5S MolecularWeight: 458.53064

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O5S/c1-30-20(28)7-11-25-12-17(31-15-16-5-9-23-10-6-16)13-26(14-19(25)27)22(29)18-4-3-8-24-21(18)32-2/h3-6,8-10,17H,7,11-15H2,1-2H3