3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide

C22H23FN4O6S — CID 155417207

About 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide

3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 155417207) has the molecular formula C22H23FN4O6S and a molecular weight of 490.51 g/mol. Its IUPAC name is 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 155417207
• Molecular Formula: C22H23FN4O6S
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.13
• IUPAC Name: 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCNC(=O)C(C)n1c(=O)c2c(C)c(C(=O)N=O)sc2n(CCc2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C22H23FN4O6S/c1-5-24-18(28)12(3)27-20(30)16-11(2)17(19(29)25-32)34-21(16)26(22(27)31)9-8-13-10-14(23)6-7-15(13)33-4/h6-7,10,12H,5,8-9H2,1-4H3,(H,24,28)
• InChIKey: PNLKTNLJKMLBMU-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 128.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 155417207) is 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)C(C)n1c(=O)c2c(C)c(C(=O)N=O)sc2n(CCc2cc(F)ccc2OC)c1=O.

What is the InChIKey of 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is PNLKTNLJKMLBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O6S/c1-5-24-18(28)12(3)27-20(30)16-11(2)17(19(29)25-32)34-21(16)26(22(27)31)9-8-13-10-14(23)6-7-15(13)33-4/h6-7,10,12H,5,8-9H2,1-4H3,(H,24,28).

What are the key properties of 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide?

3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155417207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).