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

C24H20BrF2N3O4S — CID 178136187

About 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxolan-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-hydroxyoxolan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136187) has the molecular formula C24H20BrF2N3O4S and a molecular weight of 564.41 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxolan-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-hydroxyoxolan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136187
• Molecular Formula: C24H20BrF2N3O4S
• Molecular Weight: 564.41 g/mol
• Exact Mass: 563.03
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxolan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4(O)CCOC4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
• InChI: InChI=1S/C24H20BrF2N3O4S/c1-23(27)10-30(11-23)18(31)9-29-13-28-21-20(22(29)32)19(14-2-3-16(26)15(25)8-14)17(35-21)4-5-24(33)6-7-34-12-24/h2-3,8,13,33H,6-7,9-12H2,1H3
• InChIKey: UXTDSRROCSOZEN-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.41
LogP ≤ 5	3.10
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-hydroxyoxolan-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-hydroxyoxolan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one (CID 178136187) is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxolan-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-hydroxyoxolan-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-hydroxyoxolan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one is CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4(O)CCOC4)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-hydroxyoxolan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is UXTDSRROCSOZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF2N3O4S/c1-23(27)10-30(11-23)18(31)9-29-13-28-21-20(22(29)32)19(14-2-3-16(26)15(25)8-14)17(35-21)4-5-24(33)6-7-34-12-24/h2-3,8,13,33H,6-7,9-12H2,1H3.

What are the key properties of 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(3-hydroxyoxolan-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-hydroxyoxolan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 564.41 g/mol, XLogP of 3.10, 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-hydroxyoxolan-3-yl)ethynyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).