6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C23H18F3N3O2S — CID 178136212

About 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136212) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136212
• Molecular Formula: C23H18F3N3O2S
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.11
• IUPAC Name: 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4CC4)c(-c4ccc(F)c(F)c4)c3c2=O)C1
• InChI: InChI=1S/C23H18F3N3O2S/c1-23(26)10-29(11-23)18(30)9-28-12-27-21-20(22(28)31)19(14-5-6-15(24)16(25)8-14)17(32-21)7-4-13-2-3-13/h5-6,8,12-13H,2-3,9-11H2,1H3
• InChIKey: XRDOUJYENGHUGW-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 178136212) is 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4CC4)c(-c4ccc(F)c(F)c4)c3c2=O)C1.

What is the InChIKey of 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is XRDOUJYENGHUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-23(26)10-29(11-23)18(30)9-28-12-27-21-20(22(28)31)19(14-5-6-15(24)16(25)8-14)17(32-21)7-4-13-2-3-13/h5-6,8,12-13H,2-3,9-11H2,1H3.

What are the key properties of 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?

6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 457.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopropylethynyl)-5-(3,4-difluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).