2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid

C11H15BrN2O2S — CID 43397312

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2O2S/c12-10-2-1-9(17-10)7-13-3-5-14(6-4-13)8-11(15)16/h1-2H,3-8H2,(H,15,16)
InChIKeyMLCLQCYSXYHVJF-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.71
Rot. Bonds4

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 43397312) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid
PubChem CID43397312
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2O2S/c12-10-2-1-9(17-10)7-13-3-5-14(6-4-13)8-11(15)16/h1-2H,3-8H2,(H,15,16)
InChIKeyMLCLQCYSXYHVJF-UHFFFAOYSA-N
XLogP1.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid (CID 43397312) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is MLCLQCYSXYHVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-10-2-1-9(17-10)7-13-3-5-14(6-4-13)8-11(15)16/h1-2H,3-8H2,(H,15,16).
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 319.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43397312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).