3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

C21H24N4O2S — CID 120741199

IUPAC3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(C2CNCCN2C(=O)CCn2cnc3sccc3c2=O)cc1
InChIInChI=1S/C21H24N4O2S/c1-2-15-3-5-16(6-4-15)18-13-22-9-11-25(18)19(26)7-10-24-14-23-20-17(21(24)27)8-12-28-20/h3-6,8,12,14,18,22H,2,7,9-11,13H2,1H3
InChIKeyWXPYVDKOVYWMQE-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.58
Rot. Bonds5

About 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 120741199) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID120741199
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(C2CNCCN2C(=O)CCn2cnc3sccc3c2=O)cc1
InChIInChI=1S/C21H24N4O2S/c1-2-15-3-5-16(6-4-15)18-13-22-9-11-25(18)19(26)7-10-24-14-23-20-17(21(24)27)8-12-28-20/h3-6,8,12,14,18,22H,2,7,9-11,13H2,1H3
InChIKeyWXPYVDKOVYWMQE-UHFFFAOYSA-N
XLogP2.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
3-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 120735429
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one;dihydrochloride
CID 120740568
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 120741039
3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 47017268
2-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 120741479
N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119554425
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 120740217
methyl 1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 51328494
3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 120741684
3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 56811674

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (CID 120741199) is 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is CCc1ccc(C2CNCCN2C(=O)CCn2cnc3sccc3c2=O)cc1.
What is the InChIKey of 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WXPYVDKOVYWMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-15-3-5-16(6-4-15)18-13-22-9-11-25(18)19(26)7-10-24-14-23-20-17(21(24)27)8-12-28-20/h3-6,8,12,14,18,22H,2,7,9-11,13H2,1H3.
What are the key properties of 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 120741199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).