5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one

C20H15F6N3O2S — CID 129234766

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1=O)N1CCCC1
InChIInChI=1S/C20H15F6N3O2S/c21-19(22,23)12-5-11(6-13(7-12)20(24,25)26)14-9-32-17-16(14)18(31)29(10-27-17)8-15(30)28-3-1-2-4-28/h5-7,9-10H,1-4,8H2
InChIKeyHFYWDXRLDMYHQM-UHFFFAOYSA-N
MW475.41 g/mol
LogP4.78
Rot. Bonds3

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one

5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 129234766) has the molecular formula C20H15F6N3O2S and a molecular weight of 475.41 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID129234766
Molecular FormulaC20H15F6N3O2S
Molecular Weight475.41 g/mol
Exact Mass475.08
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1=O)N1CCCC1
InChIInChI=1S/C20H15F6N3O2S/c21-19(22,23)12-5-11(6-13(7-12)20(24,25)26)14-9-32-17-16(14)18(31)29(10-27-17)8-15(30)28-3-1-2-4-28/h5-7,9-10H,1-4,8H2
InChIKeyHFYWDXRLDMYHQM-UHFFFAOYSA-N
XLogP4.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 137360204
5-[4-(dimethylamino)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129219154
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129219189
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
CID 145329759
5-(4-fluorophenyl)-3-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 25353270
6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
CID 121360089
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 8573311
5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129236081
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 119372831
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one (CID 129234766) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2scc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1=O)N1CCCC1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HFYWDXRLDMYHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O2S/c21-19(22,23)12-5-11(6-13(7-12)20(24,25)26)14-9-32-17-16(14)18(31)29(10-27-17)8-15(30)28-3-1-2-4-28/h5-7,9-10H,1-4,8H2.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one?
5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 475.41 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129234766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).