dimethyl 2-[2-[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]sulfanylethanoylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[2-[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]sulfanylethanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[2-[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[2-[[1-azepanyl(phenylimino)methyl]thio]-1-oxoethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[2-[C-(azepan-1-yl)-N-phenylcarbonimidoyl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[2-[[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]thio]acetyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C25H29N3O5S MolecularWeight: 483.57986

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)CSC(=NC2=CC=CC=C2)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)CSC(=NC2=CC=CC=C2)N3CCCCCC3

InChI

InChI=1S/C25H29N3O5S/c1-32-23(30)18-12-13-20(24(31)33-2)21(16-18)27-22(29)17-34-25(26-19-10-6-5-7-11-19)28-14-8-3-4-9-15-28/h5-7,10-13,16H,3-4,8-9,14-15,17H2,1-2H3,(H,27,29)