3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid

C28H33FN6O7S — CID 139367787

About 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid

3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid (PubChem CID 139367787) has the molecular formula C28H33FN6O7S and a molecular weight of 616.67 g/mol. Its IUPAC name is 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid
• PubChem CID: 139367787
• Molecular Formula: C28H33FN6O7S
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.21
• IUPAC Name: 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid
• SMILES: COc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC(=O)O
• InChI: InChI=1S/C28H33FN6O7S/c1-15(2)32-26(39)28(4,5)34-23(38)22-16(3)24(35-30-10-11-31-35)43-25(22)33(27(34)40)14-20(42-12-9-21(36)37)18-13-17(29)7-8-19(18)41-6/h7-8,10-11,13,15,20H,9,12,14H2,1-6H3,(H,32,39)(H,36,37)
• InChIKey: NENUWVAWCAEMLQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 159.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid?

The IUPAC name of 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid (CID 139367787) is 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid.

What is the SMILES notation for 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid?

The canonical SMILES for 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid is COc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC(=O)O.

What is the InChIKey of 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid?

The InChIKey is NENUWVAWCAEMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O7S/c1-15(2)32-26(39)28(4,5)34-23(38)22-16(3)24(35-30-10-11-31-35)43-25(22)33(27(34)40)14-20(42-12-9-21(36)37)18-13-17(29)7-8-19(18)41-6/h7-8,10-11,13,15,20H,9,12,14H2,1-6H3,(H,32,39)(H,36,37).

What are the key properties of 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid?

3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid has a molecular weight of 616.67 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid is sourced from PubChem (CID 139367787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).