5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one

C23H18BrF2N3O4S — CID 178136156

About 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136156) has the molecular formula C23H18BrF2N3O4S and a molecular weight of 550.38 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136156
• Molecular Formula: C23H18BrF2N3O4S
• Molecular Weight: 550.38 g/mol
• Exact Mass: 549.02
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4(O)COC4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
• InChI: InChI=1S/C23H18BrF2N3O4S/c1-22(26)8-29(9-22)17(30)7-28-12-27-20-19(21(28)31)18(13-2-3-15(25)14(24)6-13)16(34-20)4-5-23(32)10-33-11-23/h2-3,6,12,32H,7-11H2,1H3
• InChIKey: CVVGQVGOMQAQBD-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one (CID 178136156) is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one is CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4(O)COC4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1.

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

The InChIKey is CVVGQVGOMQAQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF2N3O4S/c1-22(26)8-29(9-22)17(30)7-28-12-27-20-19(21(28)31)18(13-2-3-15(25)14(24)6-13)16(34-20)4-5-23(32)10-33-11-23/h2-3,6,12,32H,7-11H2,1H3.

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

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 550.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).