2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone

C12H15BrN2O2S — CID 43794267

IUPAC2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone
SMILESCC(=O)N1CCN(CC(=O)c2sccc2Br)CC1
InChIInChI=1S/C12H15BrN2O2S/c1-9(16)15-5-3-14(4-6-15)8-11(17)12-10(13)2-7-18-12/h2,7H,3-6,8H2,1H3
InChIKeyQUFDTPHQRYPAKQ-UHFFFAOYSA-N
MW331.24 g/mol
LogP1.86
Rot. Bonds3

About 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone

2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone (PubChem CID 43794267) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone
PubChem CID43794267
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone
SMILESCC(=O)N1CCN(CC(=O)c2sccc2Br)CC1
InChIInChI=1S/C12H15BrN2O2S/c1-9(16)15-5-3-14(4-6-15)8-11(17)12-10(13)2-7-18-12/h2,7H,3-6,8H2,1H3
InChIKeyQUFDTPHQRYPAKQ-UHFFFAOYSA-N
XLogP1.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone (CID 43794267) is 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone is CC(=O)N1CCN(CC(=O)c2sccc2Br)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone?
The InChIKey is QUFDTPHQRYPAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-9(16)15-5-3-14(4-6-15)8-11(17)12-10(13)2-7-18-12/h2,7H,3-6,8H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone?
2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone has a molecular weight of 331.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-(3-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 43794267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).