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

C25H31FN6O6S — CID 145304185

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

ethane-1,2-diol;N-[2-[2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-4-oxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]-N-methylacetamide (PubChem CID 145304185) has the molecular formula C25H31FN6O6S and a molecular weight of 562.62 g/mol. Its IUPAC name is ethane-1,2-diol;N-[2-[2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-4-oxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: ethane-1,2-diol;N-[2-[2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-4-oxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]-N-methylacetamide
• PubChem CID: 145304185
• Molecular Formula: C25H31FN6O6S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.20
• IUPAC Name: ethane-1,2-diol;N-[2-[2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-4-oxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]-N-methylacetamide
• SMILES: COc1ccc(F)cc1CCOc1nc2sc(-n3nccn3)c(C)c2c(=O)n1CCN(C)C(C)=O.OCCO
• InChI: InChI=1S/C23H25FN6O4S.C2H6O2/c1-14-19-20(35-22(14)30-25-8-9-26-30)27-23(29(21(19)32)11-10-28(3)15(2)31)34-12-7-16-13-17(24)5-6-18(16)33-4;3-1-2-4/h5-6,8-9,13H,7,10-12H2,1-4H3;3-4H,1-2H2
• InChIKey: STIRLISYLFKEHD-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 144.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethane-1,2-diol;N-[2-[2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-4-oxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]-N-methylacetamide (CID 145304185) is ethane-1,2-diol;N-[2-[2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-4-oxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]-N-methylacetamide.

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

The canonical SMILES for ethane-1,2-diol;N-[2-[2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-4-oxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]-N-methylacetamide is COc1ccc(F)cc1CCOc1nc2sc(-n3nccn3)c(C)c2c(=O)n1CCN(C)C(C)=O.OCCO.

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

The InChIKey is STIRLISYLFKEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S.C2H6O2/c1-14-19-20(35-22(14)30-25-8-9-26-30)27-23(29(21(19)32)11-10-28(3)15(2)31)34-12-7-16-13-17(24)5-6-18(16)33-4;3-1-2-4/h5-6,8-9,13H,7,10-12H2,1-4H3;3-4H,1-2H2.

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

ethane-1,2-diol;N-[2-[2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-4-oxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]-N-methylacetamide has a molecular weight of 562.62 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-diol;N-[2-[2-[2-(5-fluoro-2-methoxyphenyl)ethoxy]-5-methyl-4-oxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 145304185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).