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

C23H26F3N5O3S2 — CID 90453171

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

N-ethyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 90453171) has the molecular formula C23H26F3N5O3S2 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-ethyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-ethyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
• PubChem CID: 90453171
• Molecular Formula: C23H26F3N5O3S2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-ethyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
• SMILES: CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C23H26F3N5O3S2/c1-3-31(36(2,33)34)17-6-4-16(5-7-17)12-20(32)29-8-10-30(11-9-29)21-19-13-18(14-23(24,25)26)35-22(19)28-15-27-21/h4-7,13,15H,3,8-12,14H2,1-2H3
• InChIKey: NFLBMOBAGZDMCH-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 86.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-ethyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide (CID 90453171) is N-ethyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-ethyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide is CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.

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

The InChIKey is NFLBMOBAGZDMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S2/c1-3-31(36(2,33)34)17-6-4-16(5-7-17)12-20(32)29-8-10-30(11-9-29)21-19-13-18(14-23(24,25)26)35-22(19)28-15-27-21/h4-7,13,15H,3,8-12,14H2,1-2H3.

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

N-ethyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 541.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90453171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).