2-[2-(cyanomethylsulfanyl)ethanoylamino]-4,5-dimethoxy-benzoic acid

Systemtic Name: 2-[2-(cyanomethylsulfanyl)ethanoylamino]-4,5-dimethoxy-benzoic acid Openeye Name: 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4,5-dimethoxy-benzoic acid CAS Name: 2-[[2-(cyanomethylthio)-1-oxoethyl]amino]-4,5-dimethoxybenzoic acid IUPAC Name: 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4,5-dimethoxybenzoic acid Traditional Name: 2-[[2-(cyanomethylthio)acetyl]amino]-4,5-dimethoxy-benzoic acid Formula: C13H14N2O5S MolecularWeight: 310.32566

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)O)NC(=O)CSCC#N)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)O)NC(=O)CSCC#N)OC

InChI

InChI=1S/C13H14N2O5S/c1-19-10-5-8(13(17)18)9(6-11(10)20-2)15-12(16)7-21-4-3-14/h5-6H,4,7H2,1-2H3,(H,15,16)(H,17,18)