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

C24H22BrF2N3O3S — CID 178136179

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

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-4-methylpent-1-ynyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136179) has the molecular formula C24H22BrF2N3O3S and a molecular weight of 550.43 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-4-methylpent-1-ynyl)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-(3-hydroxy-4-methylpent-1-ynyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136179
• Molecular Formula: C24H22BrF2N3O3S
• Molecular Weight: 550.43 g/mol
• Exact Mass: 549.05
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-4-methylpent-1-ynyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: CC(C)C(O)C#Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C24H22BrF2N3O3S/c1-13(2)17(31)6-7-18-20(14-4-5-16(26)15(25)8-14)21-22(34-18)28-12-29(23(21)33)9-19(32)30-10-24(3,27)11-30/h4-5,8,12-13,17,31H,9-11H2,1-3H3
• InChIKey: JMNKTQYOYFLPQQ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.43
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-hydroxy-4-methylpent-1-ynyl)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-(3-hydroxy-4-methylpent-1-ynyl)thieno[2,3-d]pyrimidin-4-one (CID 178136179) is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-4-methylpent-1-ynyl)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-(3-hydroxy-4-methylpent-1-ynyl)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-(3-hydroxy-4-methylpent-1-ynyl)thieno[2,3-d]pyrimidin-4-one is CC(C)C(O)C#Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1.

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

The InChIKey is JMNKTQYOYFLPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2N3O3S/c1-13(2)17(31)6-7-18-20(14-4-5-16(26)15(25)8-14)21-22(34-18)28-12-29(23(21)33)9-19(32)30-10-24(3,27)11-30/h4-5,8,12-13,17,31H,9-11H2,1-3H3.

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

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-4-methylpent-1-ynyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 550.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-hydroxy-4-methylpent-1-ynyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).