3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile

C26H27FN6O5S — CID 129230675

About 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile

3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (PubChem CID 129230675) has the molecular formula C26H27FN6O5S and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
• PubChem CID: 129230675
• Molecular Formula: C26H27FN6O5S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(C)=O)c(=O)c2c(C)c(-n3ccnn3)sc21)OCCC#N
• InChI: InChI=1S/C26H27FN6O5S/c1-15-21-22(35)33(26(3,4)16(2)34)25(36)31(24(21)39-23(15)32-11-10-29-30-32)14-20(38-12-6-9-28)18-13-17(27)7-8-19(18)37-5/h7-8,10-11,13,20H,6,12,14H2,1-5H3/t20-/m0/s1
• InChIKey: GKTDRITWTLAIDG-FQEVSTJZSA-N
• XLogP: 3.26
• TPSA: 134.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?

The IUPAC name of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (CID 129230675) is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile.

What is the SMILES notation for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?

The canonical SMILES for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(C)=O)c(=O)c2c(C)c(-n3ccnn3)sc21)OCCC#N.

What is the InChIKey of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?

The InChIKey is GKTDRITWTLAIDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27FN6O5S/c1-15-21-22(35)33(26(3,4)16(2)34)25(36)31(24(21)39-23(15)32-11-10-29-30-32)14-20(38-12-6-9-28)18-13-17(27)7-8-19(18)37-5/h7-8,10-11,13,20H,6,12,14H2,1-5H3/t20-/m0/s1.

What are the key properties of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?

3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile has a molecular weight of 554.60 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,4-dioxo-6-(triazol-1-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is sourced from PubChem (CID 129230675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).