3-[2-(6-methyl-2-phenacylsulfanyl-pyrimidin-4-yl)sulfanylethanoylamino]benzoic acid

Systemtic Name: 3-[2-(6-methyl-2-phenacylsulfanyl-pyrimidin-4-yl)sulfanylethanoylamino]benzoic acid Openeye Name: 3-[[2-(6-methyl-2-phenacylsulfanyl-pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid CAS Name: 3-[[2-[[6-methyl-2-(phenacylthio)-4-pyrimidinyl]thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-[[2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid Traditional Name: 3-[[2-[[6-methyl-2-(phenacylthio)pyrimidin-4-yl]thio]acetyl]amino]benzoic acid Formula: C22H19N3O4S2 MolecularWeight: 453.53396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC(=O)C2=CC=CC=C2)SCC(=O)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC1=CC(=NC(=N1)SCC(=O)C2=CC=CC=C2)SCC(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C22H19N3O4S2/c1-14-10-20(25-22(23-14)31-12-18(26)15-6-3-2-4-7-15)30-13-19(27)24-17-9-5-8-16(11-17)21(28)29/h2-11H,12-13H2,1H3,(H,24,27)(H,28,29)