methyl 4-[2-[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]sulfanylethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]sulfanylethanoylamino]benzoate Openeye Name: methyl 4-[[2-[C-(azepan-1-yl)-N-phenyl-carbonimidoyl]sulfanylacetyl]amino]benzoate CAS Name: 4-[[2-[[1-azepanyl(phenylimino)methyl]thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[C-(azepan-1-yl)-N-phenylcarbonimidoyl]sulfanylacetyl]amino]benzoate Traditional Name: 4-[[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=C(C=C1)NC(=O)CSC(=NC2=CC=CC=C2)N3CCCCCC3

Isomeric SMILES

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

InChI

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