1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone

C11H13BrN2O2S — CID 47219251

IUPAC1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H13BrN2O2S/c1-8(15)13-3-5-14(6-4-13)11(16)10-9(12)2-7-17-10/h2,7H,3-6H2,1H3
InChIKeyUDYLHJMBGVIRJF-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.81
Rot. Bonds1

About 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone

1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 47219251) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID47219251
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H13BrN2O2S/c1-8(15)13-3-5-14(6-4-13)11(16)10-9(12)2-7-17-10/h2,7H,3-6H2,1H3
InChIKeyUDYLHJMBGVIRJF-UHFFFAOYSA-N
XLogP1.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 47219251) is 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2sccc2Br)CC1.
What is the InChIKey of 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is UDYLHJMBGVIRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-8(15)13-3-5-14(6-4-13)11(16)10-9(12)2-7-17-10/h2,7H,3-6H2,1H3.
What are the key properties of 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone?
1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 317.21 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 47219251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).