methyl 5-[[4-(2-phenylsulfanylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(2-phenylsulfanylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[oxo-[2-(phenylthio)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[2-(phenylthio)nicotinoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C24H25N3O4S MolecularWeight: 451.538

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

InChI

InChI=1S/C24H25N3O4S/c1-30-24(29)21-11-10-18(31-21)17-26-13-6-14-27(16-15-26)23(28)20-9-5-12-25-22(20)32-19-7-3-2-4-8-19/h2-5,7-12H,6,13-17H2,1H3