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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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).