2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one

C25H27FN6O6S — CID 129140239

About 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one

2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 129140239) has the molecular formula C25H27FN6O6S and a molecular weight of 558.59 g/mol. Its IUPAC name is 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 129140239
• Molecular Formula: C25H27FN6O6S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.17
• IUPAC Name: 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(F)cc1C(COc1nc2sc(-n3nccn3)c(C)c2c(=O)n1C1CC(=O)N(C)C1)OCCO
• InChI: InChI=1S/C25H27FN6O6S/c1-14-21-22(39-24(14)32-27-6-7-28-32)29-25(31(23(21)35)16-11-20(34)30(2)12-16)38-13-19(37-9-8-33)17-10-15(26)4-5-18(17)36-3/h4-7,10,16,19,33H,8-9,11-13H2,1-3H3
• InChIKey: PEPYDAHVHMVZPF-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 133.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 129140239) is 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(F)cc1C(COc1nc2sc(-n3nccn3)c(C)c2c(=O)n1C1CC(=O)N(C)C1)OCCO.

What is the InChIKey of 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is PEPYDAHVHMVZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O6S/c1-14-21-22(39-24(14)32-27-6-7-28-32)29-25(31(23(21)35)16-11-20(34)30(2)12-16)38-13-19(37-9-8-33)17-10-15(26)4-5-18(17)36-3/h4-7,10,16,19,33H,8-9,11-13H2,1-3H3.

What are the key properties of 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one?

2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 558.59 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethoxy]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129140239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).