3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one

C12H11ClN2O2S — CID 63769202

IUPAC3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2ccc(Cl)s2)c(C)n1
InChIInChI=1S/C12H11ClN2O2S/c1-7-5-12(17)15(8(2)14-7)6-9(16)10-3-4-11(13)18-10/h3-5H,6H2,1-2H3
InChIKeyXDTREYZFDKCTQK-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.46
Rot. Bonds3

About 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one

3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63769202) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63769202
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2ccc(Cl)s2)c(C)n1
InChIInChI=1S/C12H11ClN2O2S/c1-7-5-12(17)15(8(2)14-7)6-9(16)10-3-4-11(13)18-10/h3-5H,6H2,1-2H3
InChIKeyXDTREYZFDKCTQK-UHFFFAOYSA-N
XLogP2.46
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-{1-[(5-chloro-2-thienyl)carbonyl]piperidin-4-yl}-2-methylpyrimidin-4(3H)-one
CID 135890761
1-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319032
4-Amino-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]pyrimidin-2-one;hydrochloride
CID 24194727
5-(5-Chlorothiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632460
2-(5-chlorothiophen-2-yl)-N-(1-ethyl-6-oxo-3-pyridinyl)-2-oxoacetamide
CID 100632732
4-Amino-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]pyrimidin-2-one
CID 425240
(5-Chlorothiophen-2-yl)-(2-cyclohexylimino-1-pyridinyl)methanone
CID 43044066
(5-Chlorothiophen-2-yl)-(2-propan-2-ylimino-1-pyridinyl)methanone
CID 43044553
3-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-1-ethylpyrimidine-2,4-dione
CID 55028414
1-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 55156821
3-[2-(5-Ethylthiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
CID 55234915
2,6-Dimethyl-3-(4-oxo-4-thiophen-2-ylbutyl)pyrimidin-4-one
CID 55235107

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one (CID 63769202) is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CC(=O)c2ccc(Cl)s2)c(C)n1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is XDTREYZFDKCTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-5-12(17)15(8(2)14-7)6-9(16)10-3-4-11(13)18-10/h3-5H,6H2,1-2H3.
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 282.75 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63769202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).