3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

C13H14N2O2S — CID 62025793

IUPAC3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2cc(C)sc2C)cn1
InChIInChI=1S/C13H14N2O2S/c1-8-4-13(17)15(7-14-8)6-12(16)11-5-9(2)18-10(11)3/h4-5,7H,6H2,1-3H3
InChIKeyZCRLEFVAXJOSGA-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.11
Rot. Bonds3

About 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (PubChem CID 62025793) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
PubChem CID62025793
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2cc(C)sc2C)cn1
InChIInChI=1S/C13H14N2O2S/c1-8-4-13(17)15(7-14-8)6-12(16)11-5-9(2)18-10(11)3/h4-5,7H,6H2,1-3H3
InChIKeyZCRLEFVAXJOSGA-UHFFFAOYSA-N
XLogP2.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.11
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-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (CID 62025793) is 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(=O)c2cc(C)sc2C)cn1.
What is the InChIKey of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The InChIKey is ZCRLEFVAXJOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-4-13(17)15(7-14-8)6-12(16)11-5-9(2)18-10(11)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one has a molecular weight of 262.33 g/mol, XLogP of 2.11, 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-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 62025793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).