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

C16H14F2N2O2S — CID 94385950

IUPAC3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(C[C@H](O)c3ccc(F)cc3F)c(=O)c2c1C
InChIInChI=1S/C16H14F2N2O2S/c1-8-9(2)23-15-14(8)16(22)20(7-19-15)6-13(21)11-4-3-10(17)5-12(11)18/h3-5,7,13,21H,6H2,1-2H3/t13-/m0/s1
InChIKeySGKLDPRVWMGCGV-ZDUSSCGKSA-N
MW336.36 g/mol
LogP3.09
Rot. Bonds3

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

3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 94385950) has the molecular formula C16H14F2N2O2S and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID94385950
Molecular FormulaC16H14F2N2O2S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC Name3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(C[C@H](O)c3ccc(F)cc3F)c(=O)c2c1C
InChIInChI=1S/C16H14F2N2O2S/c1-8-9(2)23-15-14(8)16(22)20(7-19-15)6-13(21)11-4-3-10(17)5-12(11)18/h3-5,7,13,21H,6H2,1-2H3/t13-/m0/s1
InChIKeySGKLDPRVWMGCGV-ZDUSSCGKSA-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

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

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Related Compounds

3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51086565
3-[(2R)-2,3-dihydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7232415
3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]pyrido[3,4-d]pyrimidin-4-one
CID 110026772
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 94182767
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905021
3-(3-ethoxy-2-hydroxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 45240631
3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 26009764
ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate
CID 82771268
3-[2-hydroxy-3-(2-methylpropylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115475629
3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46529527
3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7885649

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 94385950) is 3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(C[C@H](O)c3ccc(F)cc3F)c(=O)c2c1C.
What is the InChIKey of 3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SGKLDPRVWMGCGV-ZDUSSCGKSA-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)11-4-3-10(17)5-12(11)18/h3-5,7,13,21H,6H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[(2R)-2-(2,4-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-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 94385950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).