2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H23F3N4O3S2 — CID 86296088

IUPAC2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C22H23F3N4O3S2/c1-34(31,32)13-16-4-2-15(3-5-16)10-19(30)28-6-8-29(9-7-28)20-18-11-17(12-22(23,24)25)33-21(18)27-14-26-20/h2-5,11,14H,6-10,12-13H2,1H3
InChIKeyJYFXXCQMWBWCDD-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.23
Rot. Bonds6

About 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 86296088) has the molecular formula C22H23F3N4O3S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID86296088
Molecular FormulaC22H23F3N4O3S2
Molecular Weight512.58 g/mol
Exact Mass512.12
IUPAC Name2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C22H23F3N4O3S2/c1-34(31,32)13-16-4-2-15(3-5-16)10-19(30)28-6-8-29(9-7-28)20-18-11-17(12-22(23,24)25)33-21(18)27-14-26-20/h2-5,11,14H,6-10,12-13H2,1H3
InChIKeyJYFXXCQMWBWCDD-UHFFFAOYSA-N
XLogP3.23
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 86296088) is 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is JYFXXCQMWBWCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S2/c1-34(31,32)13-16-4-2-15(3-5-16)10-19(30)28-6-8-29(9-7-28)20-18-11-17(12-22(23,24)25)33-21(18)27-14-26-20/h2-5,11,14H,6-10,12-13H2,1H3.
What are the key properties of 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 512.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 86296088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).