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

C18H18N4O2S — CID 2550156

IUPAC1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1
InChIInChI=1S/C18H18N4O2S/c1-13(23)21-7-9-22(10-8-21)14-2-4-15(5-3-14)24-17-16-6-11-25-18(16)20-12-19-17/h2-6,11-12H,7-10H2,1H3
InChIKeyLLIQEOSLSNUEPQ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.15
Rot. Bonds3

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

1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone (PubChem CID 2550156) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone
PubChem CID2550156
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1
InChIInChI=1S/C18H18N4O2S/c1-13(23)21-7-9-22(10-8-21)14-2-4-15(5-3-14)24-17-16-6-11-25-18(16)20-12-19-17/h2-6,11-12H,7-10H2,1H3
InChIKeyLLIQEOSLSNUEPQ-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Phenoxythieno[2,3-d]pyrimidine
CID 710993
N-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 5157219
N-[3-({5-phenylthieno[2,3-d]pyrimidin-4-yl}oxy)phenyl]acetamide
CID 4582216
N1-[4-(trifluoromethoxy)phenyl]-4-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 2808509
3-(Dimethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118815
N-(4-methoxyphenyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 16666961
Piperazin-1-yl(4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanone
CID 42634392
(4-Methylpiperazin-1-yl)(4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanone
CID 42634556
N-(4-methoxyphenyl)-N,5-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 44583642
1-[4-(2-Aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 46231726
1-(4-fluorophenyl)-N-[3-fluoro-4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-oxopyridine-3-carboxamide
CID 53357848
N-[3-fluoro-4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 56675237

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone (CID 2550156) is 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1.
What is the InChIKey of 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is LLIQEOSLSNUEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13(23)21-7-9-22(10-8-21)14-2-4-15(5-3-14)24-17-16-6-11-25-18(16)20-12-19-17/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone?
1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 354.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2550156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).