methyl 2-[2-[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]sulfanylethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]sulfanylethanoylamino]benzoate Openeye Name: methyl 2-[[2-[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]sulfanylacetyl]amino]benzoate CAS Name: 2-[[2-[[1-azepanyl(phenylimino)methyl]thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[C-(azepan-1-yl)-N-phenylcarbonimidoyl]sulfanylacetyl]amino]benzoate Traditional Name: 2-[[2-[[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]thio]acetyl]amino]benzoic acid methyl ester Formula: C23H27N3O3S MolecularWeight: 425.54378

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)CSC(=NC2=CC=CC=C2)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)CSC(=NC2=CC=CC=C2)N3CCCCCC3

InChI

InChI=1S/C23H27N3O3S/c1-29-22(28)19-13-7-8-14-20(19)25-21(27)17-30-23(24-18-11-5-4-6-12-18)26-15-9-2-3-10-16-26/h4-8,11-14H,2-3,9-10,15-17H2,1H3,(H,25,27)