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

C22H23FN6O4S — CID 145319631

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]-2-methylpropanamide

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (PubChem CID 145319631) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 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]-2-methylpropanamide.

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]-2-methylpropanamide
• PubChem CID: 145319631
• Molecular Formula: C22H23FN6O4S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.15
• 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]-2-methylpropanamide
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C22H23FN6O4S/c1-12-16-17(30)28(22(2,3)20(24)31)21(32)27(19(16)34-18(12)29-25-8-9-26-29)10-7-13-11-14(23)5-6-15(13)33-4/h5-6,8-9,11H,7,10H2,1-4H3,(H2,24,31)
• InChIKey: LZHWBBRDZJWBSX-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 127.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	1.72
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]-2-methylpropanamide?

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]-2-methylpropanamide (CID 145319631) 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]-2-methylpropanamide.

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]-2-methylpropanamide?

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]-2-methylpropanamide is COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(N)=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]-2-methylpropanamide?

The InChIKey is LZHWBBRDZJWBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c1-12-16-17(30)28(22(2,3)20(24)31)21(32)27(19(16)34-18(12)29-25-8-9-26-29)10-7-13-11-14(23)5-6-15(13)33-4/h5-6,8-9,11H,7,10H2,1-4H3,(H2,24,31).

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]-2-methylpropanamide?

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide has a molecular weight of 486.53 g/mol, XLogP of 1.72, 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]-2-methylpropanamide is sourced from PubChem (CID 145319631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).