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

Systemtic Name: methyl 4-[2-(N-phenyl-C-pyrrolidin-1-yl-carbonimidoyl)sulfanylethanoylamino]benzoate Openeye Name: methyl 4-[[2-(N-phenyl-C-pyrrolidin-1-yl-carbonimidoyl)sulfanylacetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[[phenylimino(1-pyrrolidinyl)methyl]thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(N-phenyl-C-pyrrolidin-1-ylcarbonimidoyl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(N-phenyl-C-pyrrolidino-carbonimidoyl)thio]acetyl]amino]benzoic acid methyl ester Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC(=NC2=CC=CC=C2)N3CCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC(=NC2=CC=CC=C2)N3CCCC3

InChI

InChI=1S/C21H23N3O3S/c1-27-20(26)16-9-11-18(12-10-16)22-19(25)15-28-21(24-13-5-6-14-24)23-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3,(H,22,25)