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

Systemtic Name: methyl 5-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(3-styrylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[1-oxo-3-(2-phenylethenylthio)propyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[3-(styrylthio)propanoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C23H28N2O4S MolecularWeight: 428.54442

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)CCSC=CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)CCSC=CC3=CC=CC=C3

InChI

InChI=1S/C23H28N2O4S/c1-28-23(27)21-9-8-20(29-21)18-24-12-5-13-25(15-14-24)22(26)11-17-30-16-10-19-6-3-2-4-7-19/h2-4,6-10,16H,5,11-15,17-18H2,1H3