2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one

C16H22N4OS — CID 110873231

IUPAC2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C16H22N4OS/c1-3-12(4-2)16(21)20-8-6-19(7-9-20)15-14-13(5-10-22-14)17-11-18-15/h5,10-12H,3-4,6-9H2,1-2H3
InChIKeyWLXMBSAPAFHEBS-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.78
Rot. Bonds4

About 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one

2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one (PubChem CID 110873231) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one
PubChem CID110873231
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C16H22N4OS/c1-3-12(4-2)16(21)20-8-6-19(7-9-20)15-14-13(5-10-22-14)17-11-18-15/h5,10-12H,3-4,6-9H2,1-2H3
InChIKeyWLXMBSAPAFHEBS-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
N-[(2R)-butan-2-yl]-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 36731447
2-(2-methoxyethylamino)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119884684
4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 120596839
N-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 47130003
1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 51301531
1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone
CID 97129327
7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119884627
4-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 133349538
2-(4-aminopiperidin-1-yl)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 75496003
5-[2-oxo-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1H-pyridin-2-one
CID 166244280
(5-chloro-2-methylpyrimidin-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 136528007

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one (CID 110873231) is 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one is CCC(CC)C(=O)N1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one?
The InChIKey is WLXMBSAPAFHEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-3-12(4-2)16(21)20-8-6-19(7-9-20)15-14-13(5-10-22-14)17-11-18-15/h5,10-12H,3-4,6-9H2,1-2H3.
What are the key properties of 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one?
2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one has a molecular weight of 318.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 110873231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).