1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione

C12H13BrN2O3S — CID 62017494

IUPAC1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC(=O)c2ccc(Br)s2)C(=O)C1=O
InChIInChI=1S/C12H13BrN2O3S/c1-2-14-5-6-15(12(18)11(14)17)7-8(16)9-3-4-10(13)19-9/h3-4H,2,5-7H2,1H3
InChIKeyOCZLAAQZRLNGIP-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.38
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione

1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione (PubChem CID 62017494) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
PubChem CID62017494
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC(=O)c2ccc(Br)s2)C(=O)C1=O
InChIInChI=1S/C12H13BrN2O3S/c1-2-14-5-6-15(12(18)11(14)17)7-8(16)9-3-4-10(13)19-9/h3-4H,2,5-7H2,1H3
InChIKeyOCZLAAQZRLNGIP-UHFFFAOYSA-N
XLogP1.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one
CID 113421178
1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 7824253
1-[2-(4-bromophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 62017674
2-(4-acetylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 43227756
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 60624814
1-(5-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62774039
1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione
CID 62016939
1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836577
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 62017862
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51363090

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione (CID 62017494) is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(CC(=O)c2ccc(Br)s2)C(=O)C1=O.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is OCZLAAQZRLNGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-2-14-5-6-15(12(18)11(14)17)7-8(16)9-3-4-10(13)19-9/h3-4H,2,5-7H2,1H3.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 345.22 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 62017494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).