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

C23H20BrF2N3O3S — CID 178136227

About 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(5-hydroxypent-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-(5-hydroxypent-1-ynyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136227) has the molecular formula C23H20BrF2N3O3S and a molecular weight of 536.40 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(5-hydroxypent-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-(5-hydroxypent-1-ynyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136227
• Molecular Formula: C23H20BrF2N3O3S
• Molecular Weight: 536.40 g/mol
• Exact Mass: 535.04
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(5-hydroxypent-1-ynyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1(F)CN(C(=O)Cn2cnc3sc(C#CCCCO)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
• InChI: InChI=1S/C23H20BrF2N3O3S/c1-23(26)11-29(12-23)18(31)10-28-13-27-21-20(22(28)32)19(14-6-7-16(25)15(24)9-14)17(33-21)5-3-2-4-8-30/h6-7,9,13,30H,2,4,8,10-12H2,1H3
• InChIKey: ZYFKTZWDFKGPQL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.40
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-hydroxypent-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-(5-hydroxypent-1-ynyl)thieno[2,3-d]pyrimidin-4-one (CID 178136227) is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(5-hydroxypent-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-(5-hydroxypent-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-(5-hydroxypent-1-ynyl)thieno[2,3-d]pyrimidin-4-one is CC1(F)CN(C(=O)Cn2cnc3sc(C#CCCCO)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-(5-hydroxypent-1-ynyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is ZYFKTZWDFKGPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF2N3O3S/c1-23(26)11-29(12-23)18(31)10-28-13-27-21-20(22(28)32)19(14-6-7-16(25)15(24)9-14)17(33-21)5-3-2-4-8-30/h6-7,9,13,30H,2,4,8,10-12H2,1H3.

What are the key properties of 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(5-hydroxypent-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-(5-hydroxypent-1-ynyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 536.40 g/mol, XLogP of 3.72, 5 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-(5-hydroxypent-1-ynyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).