2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C22H26N4O2S — CID 39073145

IUPAC2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cccc(OCC(=O)N2CCN(c3ncnc4sc(CC)cc34)CC2)c1
InChIInChI=1S/C22H26N4O2S/c1-3-16-6-5-7-17(12-16)28-14-20(27)25-8-10-26(11-9-25)21-19-13-18(4-2)29-22(19)24-15-23-21/h5-7,12-13,15H,3-4,8-11,14H2,1-2H3
InChIKeyWXADPUCEBVOREB-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.54
Rot. Bonds6

About 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 39073145) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID39073145
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cccc(OCC(=O)N2CCN(c3ncnc4sc(CC)cc34)CC2)c1
InChIInChI=1S/C22H26N4O2S/c1-3-16-6-5-7-17(12-16)28-14-20(27)25-8-10-26(11-9-25)21-19-13-18(4-2)29-22(19)24-15-23-21/h5-7,12-13,15H,3-4,8-11,14H2,1-2H3
InChIKeyWXADPUCEBVOREB-UHFFFAOYSA-N
XLogP3.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121338675
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 39073149
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 21062625
2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 142220435
(4-aminophenyl)-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062733
4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 161348716
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indol-1-ylpentan-1-one
CID 21062655
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
CID 21062709
N-butyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 21062804
[4-(4-chlorophenyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062703

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 39073145) is 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CCc1cccc(OCC(=O)N2CCN(c3ncnc4sc(CC)cc34)CC2)c1.
What is the InChIKey of 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is WXADPUCEBVOREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-16-6-5-7-17(12-16)28-14-20(27)25-8-10-26(11-9-25)21-19-13-18(4-2)29-22(19)24-15-23-21/h5-7,12-13,15H,3-4,8-11,14H2,1-2H3.
What are the key properties of 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 410.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 39073145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).