5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C18H13ClF3N3O2S — CID 129236081

IUPAC5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3ccc(Cl)c(CF)c3)c2c1=O)N1CC(F)(F)C1
InChIInChI=1S/C18H13ClF3N3O2S/c19-13-2-1-10(3-11(13)4-20)12-6-28-16-15(12)17(27)24(9-23-16)5-14(26)25-7-18(21,22)8-25/h1-3,6,9H,4-5,7-8H2
InChIKeyVLBOUDJCAGAZKA-UHFFFAOYSA-N
MW427.84 g/mol
LogP3.73
Rot. Bonds4

About 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 129236081) has the molecular formula C18H13ClF3N3O2S and a molecular weight of 427.84 g/mol. Its IUPAC name is 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID129236081
Molecular FormulaC18H13ClF3N3O2S
Molecular Weight427.84 g/mol
Exact Mass427.04
IUPAC Name5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3ccc(Cl)c(CF)c3)c2c1=O)N1CC(F)(F)C1
InChIInChI=1S/C18H13ClF3N3O2S/c19-13-2-1-10(3-11(13)4-20)12-6-28-16-15(12)17(27)24(9-23-16)5-14(26)25-7-18(21,22)8-25/h1-3,6,9H,4-5,7-8H2
InChIKeyVLBOUDJCAGAZKA-UHFFFAOYSA-N
XLogP3.73
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 129218191
5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 137360204
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899617
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 129227765
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 170054129
5-(3-chloro-4-fluorophenyl)-3-(2-cyclopentyl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 147986003
5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129234766
5-[4-(dimethylamino)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129219154
3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 129227436
3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
CID 145329759
5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129219189
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40859825

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 129236081) is 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2scc(-c3ccc(Cl)c(CF)c3)c2c1=O)N1CC(F)(F)C1.
What is the InChIKey of 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VLBOUDJCAGAZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2S/c19-13-2-1-10(3-11(13)4-20)12-6-28-16-15(12)17(27)24(9-23-16)5-14(26)25-7-18(21,22)8-25/h1-3,6,9H,4-5,7-8H2.
What are the key properties of 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.84 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129236081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).