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

C26H31FN6O4S — CID 145304145

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]-N-propan-2-yl-N-propylacetamide

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-yl-N-propylacetamide (PubChem CID 145304145) has the molecular formula C26H31FN6O4S and a molecular weight of 542.64 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]-N-propan-2-yl-N-propylacetamide.

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]-N-propan-2-yl-N-propylacetamide
• PubChem CID: 145304145
• Molecular Formula: C26H31FN6O4S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.21
• 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]-N-propan-2-yl-N-propylacetamide
• SMILES: CCCN(C(=O)Cn1c(=O)c2c(C)c(-n3nccn3)sc2n(CCc2cc(F)ccc2OC)c1=O)C(C)C
• InChI: InChI=1S/C26H31FN6O4S/c1-6-12-30(16(2)3)21(34)15-32-23(35)22-17(4)24(33-28-10-11-29-33)38-25(22)31(26(32)36)13-9-18-14-19(27)7-8-20(18)37-5/h7-8,10-11,14,16H,6,9,12-13,15H2,1-5H3
• InChIKey: SQFJMKWONZQLFZ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 104.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
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]-N-propan-2-yl-N-propylacetamide?

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]-N-propan-2-yl-N-propylacetamide (CID 145304145) 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]-N-propan-2-yl-N-propylacetamide.

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]-N-propan-2-yl-N-propylacetamide?

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]-N-propan-2-yl-N-propylacetamide is CCCN(C(=O)Cn1c(=O)c2c(C)c(-n3nccn3)sc2n(CCc2cc(F)ccc2OC)c1=O)C(C)C.

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]-N-propan-2-yl-N-propylacetamide?

The InChIKey is SQFJMKWONZQLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4S/c1-6-12-30(16(2)3)21(34)15-32-23(35)22-17(4)24(33-28-10-11-29-33)38-25(22)31(26(32)36)13-9-18-14-19(27)7-8-20(18)37-5/h7-8,10-11,14,16H,6,9,12-13,15H2,1-5H3.

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]-N-propan-2-yl-N-propylacetamide?

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-yl-N-propylacetamide has a molecular weight of 542.64 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 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]-N-propan-2-yl-N-propylacetamide is sourced from PubChem (CID 145304145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).