methyl 4-[2-(1H-perimidin-2-ylsulfanyl)ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-(1H-perimidin-2-ylsulfanyl)ethanoylamino]benzoate Openeye Name: methyl 4-[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-(1H-perimidin-2-ylthio)ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]benzoate Traditional Name: 4-[[2-(1H-perimidin-2-ylthio)acetyl]amino]benzoic acid methyl ester Formula: C21H17N3O3S MolecularWeight: 391.44298

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=CC=CC4=C3C(=CC=C4)N2

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=CC=CC4=C3C(=CC=C4)N2

InChI

InChI=1S/C21H17N3O3S/c1-27-20(26)14-8-10-15(11-9-14)22-18(25)12-28-21-23-16-6-2-4-13-5-3-7-17(24-21)19(13)16/h2-11H,12H2,1H3,(H,22,25)(H,23,24)