ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one

C24H27FN6O6S — CID 145304256

About ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one

ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 145304256) has the molecular formula C24H27FN6O6S and a molecular weight of 546.58 g/mol. Its IUPAC name is ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 145304256
• Molecular Formula: C24H27FN6O6S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.17
• IUPAC Name: ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(F)cc1CCOc1nc2sc(-n3nccn3)c(C)c2c(=O)n1C1CNC(=O)C1.OCCO
• InChI: InChI=1S/C22H21FN6O4S.C2H6O2/c1-12-18-19(34-21(12)29-25-6-7-26-29)27-22(28(20(18)31)15-10-17(30)24-11-15)33-8-5-13-9-14(23)3-4-16(13)32-2;3-1-2-4/h3-4,6-7,9,15H,5,8,10-11H2,1-2H3,(H,24,30);3-4H,1-2H2
• InChIKey: TUVNYABZGOGVOG-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 153.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 145304256) is ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(F)cc1CCOc1nc2sc(-n3nccn3)c(C)c2c(=O)n1C1CNC(=O)C1.OCCO.

What is the InChIKey of ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is TUVNYABZGOGVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4S.C2H6O2/c1-12-18-19(34-21(12)29-25-6-7-26-29)27-22(28(20(18)31)15-10-17(30)24-11-15)33-8-5-13-9-14(23)3-4-16(13)32-2;3-1-2-4/h3-4,6-7,9,15H,5,8,10-11H2,1-2H3,(H,24,30);3-4H,1-2H2.

What are the key properties of ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one?

ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 546.58 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-diol;2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-3-(5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 145304256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).