1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C22H19FN6O5S — CID 129101197

About 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101197) has the molecular formula C22H19FN6O5S and a molecular weight of 498.50 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129101197
• Molecular Formula: C22H19FN6O5S
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.11
• IUPAC Name: 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1C(=O)Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C22H19FN6O5S/c1-11-17-19(32)28(14-5-6-24-18(14)31)22(33)27(21(17)35-20(11)29-25-7-8-26-29)10-15(30)13-9-12(23)3-4-16(13)34-2/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,24,31)/t14-/m0/s1
• InChIKey: NBODGRXTWJWLMT-AWEZNQCLSA-N
• XLogP: 1.21
• TPSA: 130.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101197) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1C(=O)Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21.

What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is NBODGRXTWJWLMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19FN6O5S/c1-11-17-19(32)28(14-5-6-24-18(14)31)22(33)27(21(17)35-20(11)29-25-7-8-26-29)10-15(30)13-9-12(23)3-4-16(13)34-2/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,24,31)/t14-/m0/s1.

What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 498.50 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).