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

C26H29FN6O6S — CID 129177371

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

[2-[3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] acetate (PubChem CID 129177371) has the molecular formula C26H29FN6O6S and a molecular weight of 572.62 g/mol. Its IUPAC name is [2-[3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] acetate.

Molecular Properties

• Compound Name: [2-[3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] acetate
• PubChem CID: 129177371
• Molecular Formula: C26H29FN6O6S
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.19
• IUPAC Name: [2-[3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] acetate
• SMILES: CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(CC(OC(C)=O)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C26H29FN6O6S/c1-7-28-24(36)26(4,5)32-21(35)20-14(2)22(33-29-10-11-30-33)40-23(20)31(25(32)37)13-19(39-15(3)34)17-12-16(27)8-9-18(17)38-6/h8-12,19H,7,13H2,1-6H3,(H,28,36)
• InChIKey: WSWCHEOPNPXXOE-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 139.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [2-[3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] acetate (CID 129177371) is [2-[3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] acetate.

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

The canonical SMILES for [2-[3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] acetate is CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(CC(OC(C)=O)c2cc(F)ccc2OC)c1=O.

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

The InChIKey is WSWCHEOPNPXXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O6S/c1-7-28-24(36)26(4,5)32-21(35)20-14(2)22(33-29-10-11-30-33)40-23(20)31(25(32)37)13-19(39-15(3)34)17-12-16(27)8-9-18(17)38-6/h8-12,19H,7,13H2,1-6H3,(H,28,36).

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

[2-[3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] acetate has a molecular weight of 572.62 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] acetate is sourced from PubChem (CID 129177371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).