3-[2-(4-azanyl-5-ethoxycarbonyl-pyrimidin-2-yl)sulfanylethanoylamino]benzoic acid

Systemtic Name: 3-[2-(4-azanyl-5-ethoxycarbonyl-pyrimidin-2-yl)sulfanylethanoylamino]benzoic acid Openeye Name: 3-[[2-(4-amino-5-ethoxycarbonyl-pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid CAS Name: 3-[[2-[(4-amino-5-ethoxycarbonyl-2-pyrimidinyl)thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid Traditional Name: 3-[[2-[(4-amino-5-carbethoxy-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid Formula: C16H16N4O5S MolecularWeight: 376.38704

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1N)SCC(=O)NC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1N)SCC(=O)NC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C16H16N4O5S/c1-2-25-15(24)11-7-18-16(20-13(11)17)26-8-12(21)19-10-5-3-4-9(6-10)14(22)23/h3-7H,2,8H2,1H3,(H,19,21)(H,22,23)(H2,17,18,20)