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

Systemtic Name: methyl 4-[[2-(1H-perimidin-2-ylsulfanyl)ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-(1H-perimidin-2-ylthio)ethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-(1H-perimidin-2-ylthio)acetyl]amino]methyl]benzoic acid methyl ester Formula: C22H19N3O3S MolecularWeight: 405.46956

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H19N3O3S/c1-28-21(27)16-10-8-14(9-11-16)12-23-19(26)13-29-22-24-17-6-2-4-15-5-3-7-18(25-22)20(15)17/h2-11H,12-13H2,1H3,(H,23,26)(H,24,25)