1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

C20H17ClN2O2S — CID 22322062

IUPAC1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(CC(=O)c2cccc(OCc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H17ClN2O2S/c1-26-20-22-10-9-17(23-20)12-19(24)15-3-2-4-18(11-15)25-13-14-5-7-16(21)8-6-14/h2-11H,12-13H2,1H3
InChIKeyIGFOSVBQXIHVTF-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.86
Rot. Bonds7

About 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (PubChem CID 22322062) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
PubChem CID22322062
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(CC(=O)c2cccc(OCc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H17ClN2O2S/c1-26-20-22-10-9-17(23-20)12-19(24)15-3-2-4-18(11-15)25-13-14-5-7-16(21)8-6-14/h2-11H,12-13H2,1H3
InChIKeyIGFOSVBQXIHVTF-UHFFFAOYSA-N
XLogP4.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (CID 22322062) is 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is CSc1nccc(CC(=O)c2cccc(OCc3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The InChIKey is IGFOSVBQXIHVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-26-20-22-10-9-17(23-20)12-19(24)15-3-2-4-18(11-15)25-13-14-5-7-16(21)8-6-14/h2-11H,12-13H2,1H3.
What are the key properties of 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone has a molecular weight of 384.89 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 22322062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).