methyl 3-[[7-oxidanylidene-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[7-oxidanylidene-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3-[[7-oxo-4-[(E)-3-(2-thienyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3-[[7-oxo-4-[(E)-1-oxo-3-thiophen-2-ylprop-2-enyl]-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[7-oxo-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3-[[7-keto-4-[(E)-3-(2-thienyl)acryloyl]-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CN2CCN(CCC2=O)C(=O)C=CC3=CC=CS3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CN2CCN(CCC2=O)C(=O)/C=C/C3=CC=CS3

InChI

InChI=1S/C21H22N2O4S/c1-27-21(26)17-5-2-4-16(14-17)15-23-12-11-22(10-9-20(23)25)19(24)8-7-18-6-3-13-28-18/h2-8,13-14H,9-12,15H2,1H3/b8-7+