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

C22H24F3N5O3S2 — CID 86295871

IUPACN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C22H24F3N5O3S2/c1-2-35(32,33)28-16-5-3-15(4-6-16)11-19(31)29-7-9-30(10-8-29)20-18-12-17(13-22(23,24)25)34-21(18)27-14-26-20/h3-6,12,14,28H,2,7-11,13H2,1H3
InChIKeyUCSHSWBPBLZCRK-UHFFFAOYSA-N
MW527.59 g/mol
LogP3.45
Rot. Bonds7

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

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide (PubChem CID 86295871) has the molecular formula C22H24F3N5O3S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide
PubChem CID86295871
Molecular FormulaC22H24F3N5O3S2
Molecular Weight527.59 g/mol
Exact Mass527.13
IUPAC NameN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C22H24F3N5O3S2/c1-2-35(32,33)28-16-5-3-15(4-6-16)11-19(31)29-7-9-30(10-8-29)20-18-12-17(13-22(23,24)25)34-21(18)27-14-26-20/h3-6,12,14,28H,2,7-11,13H2,1H3
InChIKeyUCSHSWBPBLZCRK-UHFFFAOYSA-N
XLogP3.45
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide (CID 86295871) is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide?
The InChIKey is UCSHSWBPBLZCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S2/c1-2-35(32,33)28-16-5-3-15(4-6-16)11-19(31)29-7-9-30(10-8-29)20-18-12-17(13-22(23,24)25)34-21(18)27-14-26-20/h3-6,12,14,28H,2,7-11,13H2,1H3.
What are the key properties of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide?
N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide has a molecular weight of 527.59 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 86295871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).