methyl 3-[3-(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylpropanoylamino]benzoate

Systemtic Name: methyl 3-[3-(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylpropanoylamino]benzoate Openeye Name: methyl 3-[3-(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylpropanoylamino]benzoate CAS Name: 3-[[3-[(2-methyl-6-phenyl-4-pyrimidinyl)thio]-1-oxopropyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate Traditional Name: 3-[3-[(2-methyl-6-phenyl-pyrimidin-4-yl)thio]propanoylamino]benzoic acid methyl ester Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=CC(=N1)SCCC(=O)NC2=CC=CC(=C2)C(=O)OC)C3=CC=CC=C3

Isomeric SMILES

CC1=NC(=CC(=N1)SCCC(=O)NC2=CC=CC(=C2)C(=O)OC)C3=CC=CC=C3

InChI

InChI=1S/C22H21N3O3S/c1-15-23-19(16-7-4-3-5-8-16)14-21(24-15)29-12-11-20(26)25-18-10-6-9-17(13-18)22(27)28-2/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)