N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide

C25H28F3N5O4S2 — CID 152879899

About N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide

N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide (PubChem CID 152879899) has the molecular formula C25H28F3N5O4S2 and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide
• PubChem CID: 152879899
• Molecular Formula: C25H28F3N5O4S2
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.15
• IUPAC Name: N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide
• SMILES: CC(=O)NCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C25H28F3N5O4S2/c1-17(34)29-6-11-39(36,37)15-19-4-2-18(3-5-19)12-22(35)32-7-9-33(10-8-32)23-21-13-20(14-25(26,27)28)38-24(21)31-16-30-23/h2-5,13,16H,6-12,14-15H2,1H3,(H,29,34)
• InChIKey: UBECREUPAUZHIW-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide?

The IUPAC name of N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide (CID 152879899) is N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide.

What is the SMILES notation for N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide?

The canonical SMILES for N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide is CC(=O)NCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide?

The InChIKey is UBECREUPAUZHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O4S2/c1-17(34)29-6-11-39(36,37)15-19-4-2-18(3-5-19)12-22(35)32-7-9-33(10-8-32)23-21-13-20(14-25(26,27)28)38-24(21)31-16-30-23/h2-5,13,16H,6-12,14-15H2,1H3,(H,29,34).

What are the key properties of N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide?

N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide has a molecular weight of 583.66 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide is sourced from PubChem (CID 152879899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).