ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol

C28H37FN6O5S — CID 145304158

About ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol

ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol (PubChem CID 145304158) has the molecular formula C28H37FN6O5S and a molecular weight of 588.71 g/mol. Its IUPAC name is ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol.

Molecular Properties

• Compound Name: ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol
• PubChem CID: 145304158
• Molecular Formula: C28H37FN6O5S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.25
• IUPAC Name: ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol
• SMILES: CC.CCCO.COc1ccc(F)cc1CCn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C23H23FN6O4S.C3H8O.C2H6/c1-13-18-20(32)29(16-4-3-8-25-19(16)31)23(33)28(22(18)35-21(13)30-26-9-10-27-30)11-7-14-12-15(24)5-6-17(14)34-2;1-2-3-4;1-2/h5-6,9-10,12,16H,3-4,7-8,11H2,1-2H3,(H,25,31);4H,2-3H2,1H3;1-2H3
• InChIKey: KWQDDLGVPMUOQV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 133.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol (CID 145304158) is ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol.

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

The canonical SMILES for ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol is CC.CCCO.COc1ccc(F)cc1CCn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21.

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

The InChIKey is KWQDDLGVPMUOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4S.C3H8O.C2H6/c1-13-18-20(32)29(16-4-3-8-25-19(16)31)23(33)28(22(18)35-21(13)30-26-9-10-27-30)11-7-14-12-15(24)5-6-17(14)34-2;1-2-3-4;1-2/h5-6,9-10,12,16H,3-4,7-8,11H2,1-2H3,(H,25,31);4H,2-3H2,1H3;1-2H3.

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

ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol has a molecular weight of 588.71 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-1-ol is sourced from PubChem (CID 145304158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).