4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid

C11H13BrN2O3S — CID 174506025

IUPAC4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C11H13BrN2O3S/c12-8-5-9(18-7-8)6-10(15)13-1-3-14(4-2-13)11(16)17/h5,7H,1-4,6H2,(H,16,17)
InChIKeyLMAOIKWJBMORBQ-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.88
Rot. Bonds2

About 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid

4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid (PubChem CID 174506025) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid
PubChem CID174506025
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C11H13BrN2O3S/c12-8-5-9(18-7-8)6-10(15)13-1-3-14(4-2-13)11(16)17/h5,7H,1-4,6H2,(H,16,17)
InChIKeyLMAOIKWJBMORBQ-UHFFFAOYSA-N
XLogP1.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid (CID 174506025) is 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)Cc2cc(Br)cs2)CC1.
What is the InChIKey of 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid?
The InChIKey is LMAOIKWJBMORBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-8-5-9(18-7-8)6-10(15)13-1-3-14(4-2-13)11(16)17/h5,7H,1-4,6H2,(H,16,17).
What are the key properties of 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid?
4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid has a molecular weight of 333.21 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174506025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).