3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C16H14F2N2O2S — CID 51086565

IUPAC3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(O)c3cc(F)ccc3F)c(=O)c2c1C
InChIInChI=1S/C16H14F2N2O2S/c1-8-9(2)23-15-14(8)16(22)20(7-19-15)6-13(21)11-5-10(17)3-4-12(11)18/h3-5,7,13,21H,6H2,1-2H3
InChIKeyDUGFHXVDZXKMKS-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.09
Rot. Bonds3

About 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 51086565) has the molecular formula C16H14F2N2O2S and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID51086565
Molecular FormulaC16H14F2N2O2S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC Name3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(O)c3cc(F)ccc3F)c(=O)c2c1C
InChIInChI=1S/C16H14F2N2O2S/c1-8-9(2)23-15-14(8)16(22)20(7-19-15)6-13(21)11-5-10(17)3-4-12(11)18/h3-5,7,13,21H,6H2,1-2H3
InChIKeyDUGFHXVDZXKMKS-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 51086565) is 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(O)c3cc(F)ccc3F)c(=O)c2c1C.
What is the InChIKey of 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DUGFHXVDZXKMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2S/c1-8-9(2)23-15-14(8)16(22)20(7-19-15)6-13(21)11-5-10(17)3-4-12(11)18/h3-5,7,13,21H,6H2,1-2H3.
What are the key properties of 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 336.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51086565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).