ethyl 4-[[5-chloranyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]carbonylamino]benzoate

Systemtic Name: ethyl 4-[[5-chloranyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]carbonylamino]benzoate Openeye Name: ethyl 4-[[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate CAS Name: 4-[[[5-chloro-2-[(4-fluorophenyl)methylthio]-4-pyrimidinyl]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate Traditional Name: 4-[[5-chloro-2-[(4-fluorobenzyl)thio]pyrimidine-4-carbonyl]amino]benzoic acid ethyl ester Formula: C21H17ClFN3O3S MolecularWeight: 445.894383

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2Cl)SCC3=CC=C(C=C3)F

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2Cl)SCC3=CC=C(C=C3)F

InChI

InChI=1S/C21H17ClFN3O3S/c1-2-29-20(28)14-5-9-16(10-6-14)25-19(27)18-17(22)11-24-21(26-18)30-12-13-3-7-15(23)8-4-13/h3-11H,2,12H2,1H3,(H,25,27)