3-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]benzoic acid

Systemtic Name: 3-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 3-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]benzoic acid CAS Name: 3-[[1-oxo-2-[(6-phenyl-4-pyrimidinyl)thio]butyl]amino]benzoic acid IUPAC Name: 3-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 3-[2-[(6-phenylpyrimidin-4-yl)thio]butanoylamino]benzoic acid Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=NC=NC(=C2)C3=CC=CC=C3

Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=NC=NC(=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H19N3O3S/c1-2-18(20(25)24-16-10-6-9-15(11-16)21(26)27)28-19-12-17(22-13-23-19)14-7-4-3-5-8-14/h3-13,18H,2H2,1H3,(H,24,25)(H,26,27)