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

Systemtic Name: methyl 3-[2-oxidanylidene-6-(pyridin-4-ylmethoxy)-4-(2-thiophen-2-ylethanoyl)-1,4-diazepan-1-yl]propanoate Openeye Name: methyl 3-[2-oxo-6-(4-pyridylmethoxy)-4-[2-(2-thienyl)acetyl]-1,4-diazepan-1-yl]propanoate CAS Name: 3-[2-oxo-4-(1-oxo-2-thiophen-2-ylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoic acid methyl ester IUPAC Name: methyl 3-[2-oxo-6-(pyridin-4-ylmethoxy)-4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propanoate Traditional Name: 3-[2-keto-6-(4-pyridylmethoxy)-4-[2-(2-thienyl)acetyl]-1,4-diazepan-1-yl]propionic acid methyl ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCN1CC(CN(CC1=O)C(=O)CC2=CC=CS2)OCC3=CC=NC=C3

Isomeric SMILES

COC(=O)CCN1CC(CN(CC1=O)C(=O)CC2=CC=CS2)OCC3=CC=NC=C3

InChI

InChI=1S/C21H25N3O5S/c1-28-21(27)6-9-23-12-17(29-15-16-4-7-22-8-5-16)13-24(14-20(23)26)19(25)11-18-3-2-10-30-18/h2-5,7-8,10,17H,6,9,11-15H2,1H3