4-[(2-isoquinolin-1-ylsulfanylethanoylamino)methyl]benzoic acid

Systemtic Name: 4-[(2-isoquinolin-1-ylsulfanylethanoylamino)methyl]benzoic acid Openeye Name: 4-[[[2-(1-isoquinolylsulfanyl)acetyl]amino]methyl]benzoic acid CAS Name: 4-[[[2-(1-isoquinolinylthio)-1-oxoethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(2-isoquinolin-1-ylsulfanylacetyl)amino]methyl]benzoic acid Traditional Name: 4-[[[2-(1-isoquinolylthio)acetyl]amino]methyl]benzoic acid Formula: C19H16N2O3S MolecularWeight: 352.40694

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CN=C2SCC(=O)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=CN=C2SCC(=O)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C19H16N2O3S/c22-17(21-11-13-5-7-15(8-6-13)19(23)24)12-25-18-16-4-2-1-3-14(16)9-10-20-18/h1-10H,11-12H2,(H,21,22)(H,23,24)