4-[[(5-ethoxycarbonyl-2-methylsulfanyl-pyrimidin-4-yl)amino]methyl]benzoic acid

Systemtic Name: 4-[[(5-ethoxycarbonyl-2-methylsulfanyl-pyrimidin-4-yl)amino]methyl]benzoic acid Openeye Name: 4-[[(5-ethoxycarbonyl-2-methylsulfanyl-pyrimidin-4-yl)amino]methyl]benzoic acid CAS Name: 4-[[[5-ethoxycarbonyl-2-(methylthio)-4-pyrimidinyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzoic acid Traditional Name: 4-[[[5-carbethoxy-2-(methylthio)pyrimidin-4-yl]amino]methyl]benzoic acid Formula: C16H17N3O4S MolecularWeight: 347.38888

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1NCC2=CC=C(C=C2)C(=O)O)SC

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1NCC2=CC=C(C=C2)C(=O)O)SC

InChI

InChI=1S/C16H17N3O4S/c1-3-23-15(22)12-9-18-16(24-2)19-13(12)17-8-10-4-6-11(7-5-10)14(20)21/h4-7,9H,3,8H2,1-2H3,(H,20,21)(H,17,18,19)