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

C12H10Cl2N2O2S — CID 63770065

IUPAC3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2cc(Cl)sc2Cl)c(C)n1
InChIInChI=1S/C12H10Cl2N2O2S/c1-6-3-11(18)16(7(2)15-6)5-9(17)8-4-10(13)19-12(8)14/h3-4H,5H2,1-2H3
InChIKeyQJBLYPNPUOVEPX-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.11
Rot. Bonds3

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

3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63770065) has the molecular formula C12H10Cl2N2O2S and a molecular weight of 317.20 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63770065
Molecular FormulaC12H10Cl2N2O2S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Name3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2cc(Cl)sc2Cl)c(C)n1
InChIInChI=1S/C12H10Cl2N2O2S/c1-6-3-11(18)16(7(2)15-6)5-9(17)8-4-10(13)19-12(8)14/h3-4H,5H2,1-2H3
InChIKeyQJBLYPNPUOVEPX-UHFFFAOYSA-N
XLogP3.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one (CID 63770065) is 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CC(=O)c2cc(Cl)sc2Cl)c(C)n1.
What is the InChIKey of 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is QJBLYPNPUOVEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S/c1-6-3-11(18)16(7(2)15-6)5-9(17)8-4-10(13)19-12(8)14/h3-4H,5H2,1-2H3.
What are the key properties of 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 317.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63770065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).