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

C26H31FN6O6S — CID 145304356

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

ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(3-methyl-2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 145304356) has the molecular formula C26H31FN6O6S and a molecular weight of 574.64 g/mol. Its IUPAC name is ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(3-methyl-2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(3-methyl-2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 145304356
• Molecular Formula: C26H31FN6O6S
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.20
• IUPAC Name: ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(3-methyl-2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(C2(C)CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21.OCCO
• InChI: InChI=1S/C24H25FN6O4S.C2H6O2/c1-14-18-19(32)30(24(2)8-4-9-26-22(24)33)23(34)29(21(18)36-20(14)31-27-10-11-28-31)12-7-15-13-16(25)5-6-17(15)35-3;3-1-2-4/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,26,33);3-4H,1-2H2
• InChIKey: RHCCVPAELFFGJH-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 153.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(3-methyl-2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 145304356) is ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(3-methyl-2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(3-methyl-2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1CCn1c(=O)n(C2(C)CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21.OCCO.

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

The InChIKey is RHCCVPAELFFGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4S.C2H6O2/c1-14-18-19(32)30(24(2)8-4-9-26-22(24)33)23(34)29(21(18)36-20(14)31-27-10-11-28-31)12-7-15-13-16(25)5-6-17(15)35-3;3-1-2-4/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,26,33);3-4H,1-2H2.

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

ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(3-methyl-2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 574.64 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(3-methyl-2-oxopiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 145304356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).