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

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 Name: 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
• Molecular Formula: C₁₈H₁₃ClF₃N₃O₂S
• Molecular Weight: 427.84 g/mol
• Exact Mass: 427.04
• IUPAC Name: 5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: O=C(Cn1cnc2scc(-c3ccc(Cl)c(CF)c3)c2c1=O)N1CC(F)(F)C1
• InChI: 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
• InChIKey: VLBOUDJCAGAZKA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.84
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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).

Sources

• PubChem CID 129236081 — identifiers, structure, computed properties (public domain)

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