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

C23H24FN5O7S — CID 145320021

About 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)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)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 145320021) has the molecular formula C23H24FN5O7S and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)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)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 145320021
• Molecular Formula: C23H24FN5O7S
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: COc1ccc(F)cc1C(Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
• InChI: InChI=1S/C23H24FN5O7S/c1-12-18-19(31)28(13(2)22(32)33)23(34)27(21(18)37-20(12)29-25-6-7-26-29)11-17(36-9-8-30)15-10-14(24)4-5-16(15)35-3/h4-7,10,13,17,30H,8-9,11H2,1-3H3,(H,32,33)
• InChIKey: DNGWHOTXDLQKPF-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 150.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)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)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 145320021) is 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)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)-2-(2-hydroxyethoxy)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)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid is COc1ccc(F)cc1C(Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO.

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

The InChIKey is DNGWHOTXDLQKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O7S/c1-12-18-19(31)28(13(2)22(32)33)23(34)27(21(18)37-20(12)29-25-6-7-26-29)11-17(36-9-8-30)15-10-14(24)4-5-16(15)35-3/h4-7,10,13,17,30H,8-9,11H2,1-3H3,(H,32,33).

What are the key properties of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)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)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 533.54 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 145320021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).