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

C22H23FN6O4S — CID 145304134

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

N-[2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]acetamide (PubChem CID 145304134) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]acetamide
• PubChem CID: 145304134
• Molecular Formula: C22H23FN6O4S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.15
• IUPAC Name: N-[2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]acetamide
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(CCNC(C)=O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C22H23FN6O4S/c1-13-18-19(31)27(11-9-24-14(2)30)22(32)28(21(18)34-20(13)29-25-7-8-26-29)10-6-15-12-16(23)4-5-17(15)33-3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,24,30)
• InChIKey: WOPGOLRGJVGCBS-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]acetamide (CID 145304134) is N-[2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]acetamide.

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

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

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

The InChIKey is WOPGOLRGJVGCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c1-13-18-19(31)27(11-9-24-14(2)30)22(32)28(21(18)34-20(13)29-25-7-8-26-29)10-6-15-12-16(23)4-5-17(15)33-3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,24,30).

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

N-[2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]acetamide has a molecular weight of 486.53 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 145304134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).