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

C25H29FN4O7S — CID 145319483

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

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methoxyethanol (PubChem CID 145319483) has the molecular formula C25H29FN4O7S and a molecular weight of 548.59 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]propanoic acid;2-methoxyethanol.

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]propanoic acid;2-methoxyethanol
• PubChem CID: 145319483
• Molecular Formula: C25H29FN4O7S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.17
• 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]propanoic acid;2-methoxyethanol
• SMILES: COCCO.COc1ccc(F)cc1CCn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21
• InChI: InChI=1S/C22H21FN4O5S.C3H8O2/c1-12-17-18(28)27(13(2)21(29)30)22(31)25(20(17)33-19(12)26-9-4-8-24-26)10-7-14-11-15(23)5-6-16(14)32-3;1-5-3-2-4/h4-6,8-9,11,13H,7,10H2,1-3H3,(H,29,30);4H,2-3H2,1H3
• InChIKey: MUGVTLRFSJNKCS-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 137.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	2.38
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]propanoic acid;2-methoxyethanol?

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]propanoic acid;2-methoxyethanol (CID 145319483) is 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methoxyethanol.

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]propanoic acid;2-methoxyethanol?

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]propanoic acid;2-methoxyethanol is COCCO.COc1ccc(F)cc1CCn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21.

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]propanoic acid;2-methoxyethanol?

The InChIKey is MUGVTLRFSJNKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S.C3H8O2/c1-12-17-18(28)27(13(2)21(29)30)22(31)25(20(17)33-19(12)26-9-4-8-24-26)10-7-14-11-15(23)5-6-16(14)32-3;1-5-3-2-4/h4-6,8-9,11,13H,7,10H2,1-3H3,(H,29,30);4H,2-3H2,1H3.

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]propanoic acid;2-methoxyethanol?

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methoxyethanol has a molecular weight of 548.59 g/mol, XLogP of 2.38, 9 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]propanoic acid;2-methoxyethanol is sourced from PubChem (CID 145319483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).