[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C16H14F2N2O3S — CID 55304079

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C16H14F2N2O3S/c1-9-5-10(2)20-16(19-9)24-8-15(22)23-7-14(21)12-6-11(17)3-4-13(12)18/h3-6H,7-8H2,1-2H3
InChIKeyIUXKVEGBYJPBNL-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.89
Rot. Bonds6

About [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 55304079) has the molecular formula C16H14F2N2O3S and a molecular weight of 352.36 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID55304079
Molecular FormulaC16H14F2N2O3S
Molecular Weight352.36 g/mol
Exact Mass352.07
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C16H14F2N2O3S/c1-9-5-10(2)20-16(19-9)24-8-15(22)23-7-14(21)12-6-11(17)3-4-13(12)18/h3-6H,7-8H2,1-2H3
InChIKeyIUXKVEGBYJPBNL-UHFFFAOYSA-N
XLogP2.89
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 9101476
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 18228212
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684405
ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321772
[2-(2,5-difluorophenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 8578754
1-(2,5-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone
CID 62410882
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8902818
3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370478
[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 40782717
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933396

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 55304079) is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)c2cc(F)ccc2F)n1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is IUXKVEGBYJPBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3S/c1-9-5-10(2)20-16(19-9)24-8-15(22)23-7-14(21)12-6-11(17)3-4-13(12)18/h3-6H,7-8H2,1-2H3.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 352.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 55304079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).