dimethyl 5-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]carbonylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]carbonylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[4-(3-thienylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[oxo-[4-(3-thiophenylmethyl)-1,4-diazepan-1-yl]methyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[4-(3-thenyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=O)N2CCCN(CC2)CC3=CSC=C3)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=O)N2CCCN(CC2)CC3=CSC=C3)C(=O)OC

InChI

InChI=1S/C21H25N3O5S/c1-28-19(25)16-10-17(20(26)29-2)12-18(11-16)22-21(27)24-6-3-5-23(7-8-24)13-15-4-9-30-14-15/h4,9-12,14H,3,5-8,13H2,1-2H3,(H,22,27)