3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol

C27H33FN6O6S — CID 145304143

About 3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol

3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol (PubChem CID 145304143) has the molecular formula C27H33FN6O6S and a molecular weight of 588.66 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol.

Molecular Properties

• Compound Name: 3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol
• PubChem CID: 145304143
• Molecular Formula: C27H33FN6O6S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.22
• IUPAC Name: 3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol
• SMILES: COCCO.COc1ccc(F)cc1CCn1c(=O)n(C2(C)CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C24H25FN6O4S.C3H8O2/c1-14-18-19(32)30(24(2)8-12-28(3)22(24)33)23(34)29(21(18)36-20(14)31-26-9-10-27-31)11-7-15-13-16(25)5-6-17(15)35-4;1-5-3-2-4/h5-6,9-10,13H,7-8,11-12H2,1-4H3;4H,2-3H2,1H3
• InChIKey: AXMSAOMWAHWRPH-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 133.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol (CID 145304143) is 3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol.

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

The canonical SMILES for 3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol is COCCO.COc1ccc(F)cc1CCn1c(=O)n(C2(C)CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21.

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

The InChIKey is AXMSAOMWAHWRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4S.C3H8O2/c1-14-18-19(32)30(24(2)8-12-28(3)22(24)33)23(34)29(21(18)36-20(14)31-26-9-10-27-31)11-7-15-13-16(25)5-6-17(15)35-4;1-5-3-2-4/h5-6,9-10,13H,7-8,11-12H2,1-4H3;4H,2-3H2,1H3.

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

3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol has a molecular weight of 588.66 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-methoxyethanol is sourced from PubChem (CID 145304143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).