1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C23H23FN6O4S — CID 145304093

About 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 145304093) has the molecular formula C23H23FN6O4S and a molecular weight of 498.54 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 145304093
• Molecular Formula: C23H23FN6O4S
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.15
• IUPAC Name: 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(C2CCC(=O)NC2)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C23H23FN6O4S/c1-13-19-20(32)29(16-4-6-18(31)25-12-16)23(33)28(22(19)35-21(13)30-26-8-9-27-30)10-7-14-11-15(24)3-5-17(14)34-2/h3,5,8-9,11,16H,4,6-7,10,12H2,1-2H3,(H,25,31)
• InChIKey: PUFKGTATQRQJPT-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 145304093) is 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1CCn1c(=O)n(C2CCC(=O)NC2)c(=O)c2c(C)c(-n3nccn3)sc21.

What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is PUFKGTATQRQJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4S/c1-13-19-20(32)29(16-4-6-18(31)25-12-16)23(33)28(22(19)35-21(13)30-26-8-9-27-30)10-7-14-11-15(24)3-5-17(14)34-2/h3,5,8-9,11,16H,4,6-7,10,12H2,1-2H3,(H,25,31).

What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 498.54 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(6-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 145304093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).