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

C24H27FN6O4S — CID 145304272

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

N,N-diethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 145304272) has the molecular formula C24H27FN6O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is N,N-diethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 145304272
• Molecular Formula: C24H27FN6O4S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.18
• IUPAC Name: N,N-diethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: CCN(CC)C(=O)Cn1c(=O)c2c(C)c(-n3nccn3)sc2n(CCc2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C24H27FN6O4S/c1-5-28(6-2)19(32)14-30-21(33)20-15(3)22(31-26-10-11-27-31)36-23(20)29(24(30)34)12-9-16-13-17(25)7-8-18(16)35-4/h7-8,10-11,13H,5-6,9,12,14H2,1-4H3
• InChIKey: CYQHHFOJYHVMJI-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 104.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N,N-diethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide (CID 145304272) is N,N-diethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide.

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

The canonical SMILES for N,N-diethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide is CCN(CC)C(=O)Cn1c(=O)c2c(C)c(-n3nccn3)sc2n(CCc2cc(F)ccc2OC)c1=O.

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

The InChIKey is CYQHHFOJYHVMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4S/c1-5-28(6-2)19(32)14-30-21(33)20-15(3)22(31-26-10-11-27-31)36-23(20)29(24(30)34)12-9-16-13-17(25)7-8-18(16)35-4/h7-8,10-11,13H,5-6,9,12,14H2,1-4H3.

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

N,N-diethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 514.58 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 145304272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).