1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C30H35FN6O6S — CID 129101228

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101228) has the molecular formula C30H35FN6O6S and a molecular weight of 626.71 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129101228
• Molecular Formula: C30H35FN6O6S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.23
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCN(C(C)C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
• InChI: InChI=1S/C30H35FN6O6S/c1-17(2)34-12-7-22(26(34)38)36-27(39)25-18(3)28(37-32-10-11-33-37)44-29(25)35(30(36)40)16-24(43-20-8-13-42-14-9-20)21-15-19(31)5-6-23(21)41-4/h5-6,10-11,15,17,20,22,24H,7-9,12-14,16H2,1-4H3/t22-,24-/m0/s1
• InChIKey: NWYOHBLLZDTKHT-UPVQGACJSA-N
• XLogP: 3.38
• TPSA: 122.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101228) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCN(C(C)C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1.

What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is NWYOHBLLZDTKHT-UPVQGACJSA-N. The full InChI is InChI=1S/C30H35FN6O6S/c1-17(2)34-12-7-22(26(34)38)36-27(39)25-18(3)28(37-32-10-11-33-37)44-29(25)35(30(36)40)16-24(43-20-8-13-42-14-9-20)21-15-19(31)5-6-23(21)41-4/h5-6,10-11,15,17,20,22,24H,7-9,12-14,16H2,1-4H3/t22-,24-/m0/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 626.71 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).