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

C22H23F3N4OS — CID 121338675

IUPAC2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCc1cccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C22H23F3N4OS/c1-2-15-4-3-5-16(10-15)11-19(30)28-6-8-29(9-7-28)20-18-12-17(13-22(23,24)25)31-21(18)27-14-26-20/h3-5,10,12,14H,2,6-9,11,13H2,1H3
InChIKeyKLMMCKRTIIVQEF-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.25
Rot. Bonds5

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

2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 121338675) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID121338675
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCc1cccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C22H23F3N4OS/c1-2-15-4-3-5-16(10-15)11-19(30)28-6-8-29(9-7-28)20-18-12-17(13-22(23,24)25)31-21(18)27-14-26-20/h3-5,10,12,14H,2,6-9,11,13H2,1H3
InChIKeyKLMMCKRTIIVQEF-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 86295241
2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 153154890
2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 39073145
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one
CID 86295240
2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 160657999
2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 142220435
4-(4-benzylpiperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352870
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 21062625
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine
CID 142375232
(4-aminophenyl)-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062733

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 121338675) is 2-(3-ethylphenyl)-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-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCc1cccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.
What is the InChIKey of 2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is KLMMCKRTIIVQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c1-2-15-4-3-5-16(10-15)11-19(30)28-6-8-29(9-7-28)20-18-12-17(13-22(23,24)25)31-21(18)27-14-26-20/h3-5,10,12,14H,2,6-9,11,13H2,1H3.
What are the key properties of 2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 448.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121338675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).