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

C23H18BrF2N3O3S — CID 178136246

About 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-oxopent-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-oxopent-1-ynyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136246) has the molecular formula C23H18BrF2N3O3S and a molecular weight of 534.38 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-oxopent-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-oxopent-1-ynyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136246
• Molecular Formula: C23H18BrF2N3O3S
• Molecular Weight: 534.38 g/mol
• Exact Mass: 533.02
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-oxopent-1-ynyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: CCC(=O)C#Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C23H18BrF2N3O3S/c1-3-14(30)5-7-17-19(13-4-6-16(25)15(24)8-13)20-21(33-17)27-12-28(22(20)32)9-18(31)29-10-23(2,26)11-29/h4,6,8,12H,3,9-11H2,1-2H3
• InChIKey: HQAPNZGLKYBZJI-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 72.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.38
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
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-oxopent-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-oxopent-1-ynyl)thieno[2,3-d]pyrimidin-4-one (CID 178136246) is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-oxopent-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-oxopent-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-oxopent-1-ynyl)thieno[2,3-d]pyrimidin-4-one is CCC(=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-oxopent-1-ynyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is HQAPNZGLKYBZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF2N3O3S/c1-3-14(30)5-7-17-19(13-4-6-16(25)15(24)8-13)20-21(33-17)27-12-28(22(20)32)9-18(31)29-10-23(2,26)11-29/h4,6,8,12H,3,9-11H2,1-2H3.

What are the key properties of 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-oxopent-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-oxopent-1-ynyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 534.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 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-oxopent-1-ynyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).