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

C26H27FN6O7S — CID 129100871

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

3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid (PubChem CID 129100871) has the molecular formula C26H27FN6O7S and a molecular weight of 586.60 g/mol. Its IUPAC name is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid
• PubChem CID: 129100871
• Molecular Formula: C26H27FN6O7S
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.16
• IUPAC Name: 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC(=O)O
• InChI: InChI=1S/C26H27FN6O7S/c1-14-21-23(37)32(17-4-3-8-28-22(17)36)26(38)31(25(21)41-24(14)33-29-9-10-30-33)13-19(40-11-7-20(34)35)16-12-15(27)5-6-18(16)39-2/h5-6,9-10,12,17,19H,3-4,7-8,11,13H2,1-2H3,(H,28,36)(H,34,35)/t17-,19+/m1/s1
• InChIKey: WZIJKOPWNUFBIH-MJGOQNOKSA-N
• XLogP: 1.95
• TPSA: 159.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid (CID 129100871) is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid.

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

The canonical SMILES for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC(=O)O.

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

The InChIKey is WZIJKOPWNUFBIH-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H27FN6O7S/c1-14-21-23(37)32(17-4-3-8-28-22(17)36)26(38)31(25(21)41-24(14)33-29-9-10-30-33)13-19(40-11-7-20(34)35)16-12-15(27)5-6-18(16)39-2/h5-6,9-10,12,17,19H,3-4,7-8,11,13H2,1-2H3,(H,28,36)(H,34,35)/t17-,19+/m1/s1.

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

3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid has a molecular weight of 586.60 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid is sourced from PubChem (CID 129100871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).