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

Systemtic Name: [5-[[4-(2-phenylsulfanylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl ethanoate Openeye Name: [5-[[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-furyl]methyl acetate CAS Name: acetic acid [5-[[4-[oxo-[2-(phenylthio)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-2-furanyl]methyl ester IUPAC Name: [5-[[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate Traditional Name: acetic acid [5-[[4-[2-(phenylthio)nicotinoyl]-1,4-diazepan-1-yl]methyl]-2-furyl]methyl ester Formula: C25H27N3O4S MolecularWeight: 465.56458

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

Isomeric SMILES

CC(=O)OCC1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

InChI

InChI=1S/C25H27N3O4S/c1-19(29)31-18-21-11-10-20(32-21)17-27-13-6-14-28(16-15-27)25(30)23-9-5-12-26-24(23)33-22-7-3-2-4-8-22/h2-5,7-12H,6,13-18H2,1H3