methyl 5-[[4-(2-pyrimidin-2-ylsulfanylethanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(2-pyrimidin-2-ylsulfanylethanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[1-oxo-2-(2-pyrimidinylthio)ethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[2-(2-pyrimidylthio)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C18H22N4O4S MolecularWeight: 390.45668

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)CSC3=NC=CC=N3

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)CSC3=NC=CC=N3

InChI

InChI=1S/C18H22N4O4S/c1-25-17(24)15-5-4-14(26-15)12-21-8-3-9-22(11-10-21)16(23)13-27-18-19-6-2-7-20-18/h2,4-7H,3,8-13H2,1H3