1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one

C14H12F3NO2S — CID 81310474

IUPAC1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2c(C(F)(F)F)cccc2=O)c(C)s1
InChIInChI=1S/C14H12F3NO2S/c1-8-6-10(9(2)21-8)11(19)7-18-12(14(15,16)17)4-3-5-13(18)20/h3-6H,7H2,1-2H3
InChIKeyNRWNNQSFVSSBHW-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.43
Rot. Bonds3

About 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81310474) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81310474
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2c(C(F)(F)F)cccc2=O)c(C)s1
InChIInChI=1S/C14H12F3NO2S/c1-8-6-10(9(2)21-8)11(19)7-18-12(14(15,16)17)4-3-5-13(18)20/h3-6H,7H2,1-2H3
InChIKeyNRWNNQSFVSSBHW-UHFFFAOYSA-N
XLogP3.43
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one (CID 81310474) is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one is Cc1cc(C(=O)Cn2c(C(F)(F)F)cccc2=O)c(C)s1.
What is the InChIKey of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is NRWNNQSFVSSBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-8-6-10(9(2)21-8)11(19)7-18-12(14(15,16)17)4-3-5-13(18)20/h3-6H,7H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one?
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 315.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81310474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).