2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol

C28H33FN4O7S — CID 145319377

About 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol (PubChem CID 145319377) has the molecular formula C28H33FN4O7S and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol.

Molecular Properties

• Compound Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol
• PubChem CID: 145319377
• Molecular Formula: C28H33FN4O7S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21.OC1CCOCC1
• InChI: InChI=1S/C23H23FN4O5S.C5H10O2/c1-13-17-18(29)28(23(2,3)21(30)31)22(32)26(20(17)34-19(13)27-10-5-9-25-27)11-8-14-12-15(24)6-7-16(14)33-4;6-5-1-3-7-4-2-5/h5-7,9-10,12H,8,11H2,1-4H3,(H,30,31);5-6H,1-4H2
• InChIKey: UIQIYROZSWFKNL-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 137.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol?

The IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol (CID 145319377) is 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol.

What is the SMILES notation for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol?

The canonical SMILES for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol is COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21.OC1CCOCC1.

What is the InChIKey of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol?

The InChIKey is UIQIYROZSWFKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5S.C5H10O2/c1-13-17-18(29)28(23(2,3)21(30)31)22(32)26(20(17)34-19(13)27-10-5-9-25-27)11-8-14-12-15(24)6-7-16(14)33-4;6-5-1-3-7-4-2-5/h5-7,9-10,12H,8,11H2,1-4H3,(H,30,31);5-6H,1-4H2.

What are the key properties of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol?

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol has a molecular weight of 588.66 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol is sourced from PubChem (CID 145319377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).