4-[(2-phthalazin-1-ylsulfanylethanoylamino)methyl]benzoate

Systemtic Name: 4-[(2-phthalazin-1-ylsulfanylethanoylamino)methyl]benzoate Openeye Name: 4-[[(2-phthalazin-1-ylsulfanylacetyl)amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-(1-phthalazinylthio)ethyl]amino]methyl]benzoate IUPAC Name: 4-[[(2-phthalazin-1-ylsulfanylacetyl)amino]methyl]benzoate Traditional Name: 4-[[[2-(phthalazin-1-ylthio)acetyl]amino]methyl]benzoate Formula: C18H14N3O3S- MolecularWeight: 352.38706

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=NN=C2SCC(=O)NCC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)C=NN=C2SCC(=O)NCC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C18H15N3O3S/c22-16(19-9-12-5-7-13(8-6-12)18(23)24)11-25-17-15-4-2-1-3-14(15)10-20-21-17/h1-8,10H,9,11H2,(H,19,22)(H,23,24)/p-1