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

C22H22ClF3N4O3S2 — CID 158319504

IUPAC2-[2-chloro-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)c(Cl)c1
InChIInChI=1S/C22H22ClF3N4O3S2/c1-35(32,33)12-14-2-3-15(18(23)8-14)9-19(31)29-4-6-30(7-5-29)20-17-10-16(11-22(24,25)26)34-21(17)28-13-27-20/h2-3,8,10,13H,4-7,9,11-12H2,1H3
InChIKeyGORAGCFNMVCLDC-UHFFFAOYSA-N
MW547.02 g/mol
LogP3.89
Rot. Bonds6

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

2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 158319504) has the molecular formula C22H22ClF3N4O3S2 and a molecular weight of 547.02 g/mol. Its IUPAC name is 2-[2-chloro-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-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID158319504
Molecular FormulaC22H22ClF3N4O3S2
Molecular Weight547.02 g/mol
Exact Mass546.08
IUPAC Name2-[2-chloro-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)c(Cl)c1
InChIInChI=1S/C22H22ClF3N4O3S2/c1-35(32,33)12-14-2-3-15(18(23)8-14)9-19(31)29-4-6-30(7-5-29)20-17-10-16(11-22(24,25)26)34-21(17)28-13-27-20/h2-3,8,10,13H,4-7,9,11-12H2,1H3
InChIKeyGORAGCFNMVCLDC-UHFFFAOYSA-N
XLogP3.89
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.02
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-2-phenylethanone
CID 9969173
4-(4-Ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine
CID 164627389
[4-[4-(4-Ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164627663
1-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 32352931
3,3,3-Trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 10223010
1-[4-(6-Benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 21062613
1-[4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 21062630
1-[4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione
CID 21062656
2-Phenyl-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 21062684
1-[4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]hexane-1,6-dione
CID 21939503
1-[4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]heptane-1,7-dione
CID 21939561
1-[4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-7-[4-(trifluoromethyl)phenyl]heptane-1,7-dione
CID 21939565

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-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-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 158319504) is 2-[2-chloro-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-[2-chloro-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-[2-chloro-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)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is GORAGCFNMVCLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3S2/c1-35(32,33)12-14-2-3-15(18(23)8-14)9-19(31)29-4-6-30(7-5-29)20-17-10-16(11-22(24,25)26)34-21(17)28-13-27-20/h2-3,8,10,13H,4-7,9,11-12H2,1H3.
What are the key properties of 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-[2-chloro-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 547.02 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-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 158319504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).