methyl 5-[[4-[(5-cyano-6-methylsulfanyl-pyridin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-[(5-cyano-6-methylsulfanyl-pyridin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[(5-cyano-6-methylsulfanyl-2-pyridyl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[[5-cyano-6-(methylthio)-2-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(5-cyano-6-methylsulfanylpyridin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[[5-cyano-6-(methylthio)-2-pyridyl]methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C20H24N4O3S MolecularWeight: 400.49456

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)CC3=NC(=C(C=C3)C#N)SC

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)CC3=NC(=C(C=C3)C#N)SC

InChI

InChI=1S/C20H24N4O3S/c1-26-20(25)18-7-6-17(27-18)14-24-9-3-8-23(10-11-24)13-16-5-4-15(12-21)19(22-16)28-2/h4-7H,3,8-11,13-14H2,1-2H3