4-[[2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanoylamino]methyl]benzoic acid

Systemtic Name: 4-[[2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanoylamino]methyl]benzoic acid Openeye Name: 4-[[[2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]methyl]benzoic acid CAS Name: 4-[[[2-[[4-(4-methoxyphenyl)-2-pyrimidinyl]thio]-1-oxoethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]methyl]benzoic acid Traditional Name: 4-[[[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]thio]acetyl]amino]methyl]benzoic acid Formula: C21H19N3O4S MolecularWeight: 409.45826

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=NC(=NC=C2)SCC(=O)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

COC1=CC=C(C=C1)C2=NC(=NC=C2)SCC(=O)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H19N3O4S/c1-28-17-8-6-15(7-9-17)18-10-11-22-21(24-18)29-13-19(25)23-12-14-2-4-16(5-3-14)20(26)27/h2-11H,12-13H2,1H3,(H,23,25)(H,26,27)