1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone

C20H22N4O2S2 — CID 24559078

IUPAC1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccsc12)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C20H22N4O2S2/c25-18(14-28-20-19-17(6-13-27-19)21-15-22-20)24-9-7-23(8-10-24)11-12-26-16-4-2-1-3-5-16/h1-6,13,15H,7-12,14H2
InChIKeyGWEMUDTXIYQODI-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.01
Rot. Bonds7

About 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone

1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (PubChem CID 24559078) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
PubChem CID24559078
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccsc12)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C20H22N4O2S2/c25-18(14-28-20-19-17(6-13-27-19)21-15-22-20)24-9-7-23(8-10-24)11-12-26-16-4-2-1-3-5-16/h1-6,13,15H,7-12,14H2
InChIKeyGWEMUDTXIYQODI-UHFFFAOYSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetic acid
CID 43236106
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 24669189
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone
CID 91788757
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 24559081
methyl 2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetate
CID 2808870
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110638111
3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 70704854
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 86978435
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 27917011
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 70730336

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The IUPAC name of 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (CID 24559078) is 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The canonical SMILES for 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is O=C(CSc1ncnc2ccsc12)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The InChIKey is GWEMUDTXIYQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c25-18(14-28-20-19-17(6-13-27-19)21-15-22-20)24-9-7-23(8-10-24)11-12-26-16-4-2-1-3-5-16/h1-6,13,15H,7-12,14H2.
What are the key properties of 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone has a molecular weight of 414.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is sourced from PubChem (CID 24559078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).