methyl 4-[[7-oxidanylidene-4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[7-oxidanylidene-4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 4-[[7-oxo-4-(3-thienylmethyl)-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 4-[[7-oxo-4-(3-thiophenylmethyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[7-oxo-4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 4-[[7-keto-4-(3-thenyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C19H22N2O3S MolecularWeight: 358.45458

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2CCN(CCC2=O)CC3=CSC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CCN(CCC2=O)CC3=CSC=C3

InChI

InChI=1S/C19H22N2O3S/c1-24-19(23)17-4-2-15(3-5-17)13-21-10-9-20(8-6-18(21)22)12-16-7-11-25-14-16/h2-5,7,11,14H,6,8-10,12-13H2,1H3