methyl 3,5-dimethoxy-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 3,5-dimethoxy-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3,5-dimethoxy-2-[[4-(3-thienylmethyl)-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3,5-dimethoxy-2-[[4-(3-thiophenylmethyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3,5-dimethoxy-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3,5-dimethoxy-2-[[4-(3-thenyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C21H28N2O4S MolecularWeight: 404.52302

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C(=C1)C(=O)OC)CN2CCCN(CC2)CC3=CSC=C3)OC

Isomeric SMILES

COC1=CC(=C(C(=C1)C(=O)OC)CN2CCCN(CC2)CC3=CSC=C3)OC

InChI

InChI=1S/C21H28N2O4S/c1-25-17-11-18(21(24)27-3)19(20(12-17)26-2)14-23-7-4-6-22(8-9-23)13-16-5-10-28-15-16/h5,10-12,15H,4,6-9,13-14H2,1-3H3