methyl 3-[(2-isoquinolin-1-ylsulfanylethanoylamino)methyl]benzoate

Systemtic Name: methyl 3-[(2-isoquinolin-1-ylsulfanylethanoylamino)methyl]benzoate Openeye Name: methyl 3-[[[2-(1-isoquinolylsulfanyl)acetyl]amino]methyl]benzoate CAS Name: 3-[[[2-(1-isoquinolinylthio)-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[(2-isoquinolin-1-ylsulfanylacetyl)amino]methyl]benzoate Traditional Name: 3-[[[2-(1-isoquinolylthio)acetyl]amino]methyl]benzoic acid methyl ester Formula: C20H18N2O3S MolecularWeight: 366.43352

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CNC(=O)CSC2=NC=CC3=CC=CC=C32

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CNC(=O)CSC2=NC=CC3=CC=CC=C32

InChI

InChI=1S/C20H18N2O3S/c1-25-20(24)16-7-4-5-14(11-16)12-22-18(23)13-26-19-17-8-3-2-6-15(17)9-10-21-19/h2-11H,12-13H2,1H3,(H,22,23)