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

C21H20FN5O5S — CID 145319740

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

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 145319740) has the molecular formula C21H20FN5O5S and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 145319740
• Molecular Formula: C21H20FN5O5S
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.12
• IUPAC Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C21H20FN5O5S/c1-11-16-17(28)26(12(2)20(29)30)21(31)25(19(16)33-18(11)27-23-7-8-24-27)9-6-13-10-14(22)4-5-15(13)32-3/h4-5,7-8,10,12H,6,9H2,1-3H3,(H,29,30)
• InChIKey: FVPNNUJXWNLYIS-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 145319740) is 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

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

The canonical SMILES for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid is COc1ccc(F)cc1CCn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21.

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

The InChIKey is FVPNNUJXWNLYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O5S/c1-11-16-17(28)26(12(2)20(29)30)21(31)25(19(16)33-18(11)27-23-7-8-24-27)9-6-13-10-14(22)4-5-15(13)32-3/h4-5,7-8,10,12H,6,9H2,1-3H3,(H,29,30).

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

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 473.49 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 145319740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).