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

C24H27F3N6O4S2 — CID 90455106

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]sulfamoyl]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]sulfamoyl]ethyl]acetamide (PubChem CID 90455106) has the molecular formula C24H27F3N6O4S2 and a molecular weight of 584.65 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]sulfamoyl]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]sulfamoyl]ethyl]acetamide
• PubChem CID: 90455106
• Molecular Formula: C24H27F3N6O4S2
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.15
• 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]sulfamoyl]ethyl]acetamide
• SMILES: CC(=O)NCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C24H27F3N6O4S2/c1-16(34)28-6-11-39(36,37)31-18-4-2-17(3-5-18)12-21(35)32-7-9-33(10-8-32)22-20-13-19(14-24(25,26)27)38-23(20)30-15-29-22/h2-5,13,15,31H,6-12,14H2,1H3,(H,28,34)
• InChIKey: MSMNBHUNPCUFFG-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
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]sulfamoyl]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]sulfamoyl]ethyl]acetamide (CID 90455106) 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]sulfamoyl]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]sulfamoyl]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]sulfamoyl]ethyl]acetamide is CC(=O)NCCS(=O)(=O)Nc1ccc(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]sulfamoyl]ethyl]acetamide?

The InChIKey is MSMNBHUNPCUFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4S2/c1-16(34)28-6-11-39(36,37)31-18-4-2-17(3-5-18)12-21(35)32-7-9-33(10-8-32)22-20-13-19(14-24(25,26)27)38-23(20)30-15-29-22/h2-5,13,15,31H,6-12,14H2,1H3,(H,28,34).

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]sulfamoyl]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]sulfamoyl]ethyl]acetamide has a molecular weight of 584.65 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 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]sulfamoyl]ethyl]acetamide is sourced from PubChem (CID 90455106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).