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

C25H18BrF2N3O3S2 — CID 178136190

About 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-3-thiophen-3-ylprop-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-3-thiophen-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136190) has the molecular formula C25H18BrF2N3O3S2 and a molecular weight of 590.47 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-3-thiophen-3-ylprop-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-3-thiophen-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136190
• Molecular Formula: C25H18BrF2N3O3S2
• Molecular Weight: 590.47 g/mol
• Exact Mass: 588.99
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-3-thiophen-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1(F)CN(C(=O)Cn2cnc3sc(C#CC(O)c4ccsc4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
• InChI: InChI=1S/C25H18BrF2N3O3S2/c1-25(28)11-31(12-25)20(33)9-30-13-29-23-22(24(30)34)21(14-2-3-17(27)16(26)8-14)19(36-23)5-4-18(32)15-6-7-35-10-15/h2-3,6-8,10,13,18,32H,9,11-12H2,1H3
• InChIKey: YTFYRAARJOGQLV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	4.74
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-(3-hydroxy-3-thiophen-3-ylprop-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-3-thiophen-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidin-4-one (CID 178136190) is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-3-thiophen-3-ylprop-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-3-thiophen-3-ylprop-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-3-thiophen-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidin-4-one is CC1(F)CN(C(=O)Cn2cnc3sc(C#CC(O)c4ccsc4)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-(3-hydroxy-3-thiophen-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is YTFYRAARJOGQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF2N3O3S2/c1-25(28)11-31(12-25)20(33)9-30-13-29-23-22(24(30)34)21(14-2-3-17(27)16(26)8-14)19(36-23)5-4-18(32)15-6-7-35-10-15/h2-3,6-8,10,13,18,32H,9,11-12H2,1H3.

What are the key properties of 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(3-hydroxy-3-thiophen-3-ylprop-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-3-thiophen-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 590.47 g/mol, XLogP of 4.74, 4 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-(3-hydroxy-3-thiophen-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).