2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C25H28FN5O6S — CID 129177241

About 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 129177241) has the molecular formula C25H28FN5O6S and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 129177241
• Molecular Formula: C25H28FN5O6S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccc(F)cc1[C@@H](CCCO)Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C25H28FN5O6S/c1-14-19-20(33)30(25(2,3)23(34)35)24(36)29(22(19)38-21(14)31-27-9-10-28-31)13-15(6-5-11-32)17-12-16(26)7-8-18(17)37-4/h7-10,12,15,32H,5-6,11,13H2,1-4H3,(H,34,35)/t15-/m0/s1
• InChIKey: CKGMOQPALMPCJU-HNNXBMFYSA-N
• XLogP: 2.64
• TPSA: 141.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 129177241) is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccc(F)cc1[C@@H](CCCO)Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21.

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

The InChIKey is CKGMOQPALMPCJU-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28FN5O6S/c1-14-19-20(33)30(25(2,3)23(34)35)24(36)29(22(19)38-21(14)31-27-9-10-28-31)13-15(6-5-11-32)17-12-16(26)7-8-18(17)37-4/h7-10,12,15,32H,5-6,11,13H2,1-4H3,(H,34,35)/t15-/m0/s1.

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

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 545.59 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-5-hydroxypentyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 129177241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).