methyl 3-[4-(5-methylthiophen-2-yl)carbonyl-2-oxidanylidene-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

Systemtic Name: methyl 3-[4-(5-methylthiophen-2-yl)carbonyl-2-oxidanylidene-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate Openeye Name: methyl 3-[4-(5-methylthiophene-2-carbonyl)-2-oxo-6-(4-pyridylmethoxy)-1,4-diazepan-1-yl]propanoate CAS Name: 3-[4-[(5-methyl-2-thiophenyl)-oxomethyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-(5-methylthiophene-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate Traditional Name: 3-[2-keto-4-(5-methylthiophene-2-carbonyl)-6-(4-pyridylmethoxy)-1,4-diazepan-1-yl]propionic acid methyl ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C(=O)N2CC(CN(C(=O)C2)CCC(=O)OC)OCC3=CC=NC=C3

Isomeric SMILES

CC1=CC=C(S1)C(=O)N2CC(CN(C(=O)C2)CCC(=O)OC)OCC3=CC=NC=C3

InChI

InChI=1S/C21H25N3O5S/c1-15-3-4-18(30-15)21(27)24-12-17(29-14-16-5-8-22-9-6-16)11-23(19(25)13-24)10-7-20(26)28-2/h3-6,8-9,17H,7,10-14H2,1-2H3