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

C13H17BrN2O3S — CID 167896650

IUPAC3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid
SMILESCC(CC(=O)O)N1CCN(C(=O)c2sccc2Br)CC1
InChIInChI=1S/C13H17BrN2O3S/c1-9(8-11(17)18)15-3-5-16(6-4-15)13(19)12-10(14)2-7-20-12/h2,7,9H,3-6,8H2,1H3,(H,17,18)
InChIKeyPOHQIBNKYJCREZ-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.13
Rot. Bonds4

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

3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid (PubChem CID 167896650) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid
PubChem CID167896650
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid
SMILESCC(CC(=O)O)N1CCN(C(=O)c2sccc2Br)CC1
InChIInChI=1S/C13H17BrN2O3S/c1-9(8-11(17)18)15-3-5-16(6-4-15)13(19)12-10(14)2-7-20-12/h2,7,9H,3-6,8H2,1H3,(H,17,18)
InChIKeyPOHQIBNKYJCREZ-UHFFFAOYSA-N
XLogP2.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid (CID 167896650) is 3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid is CC(CC(=O)O)N1CCN(C(=O)c2sccc2Br)CC1.
What is the InChIKey of 3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid?
The InChIKey is POHQIBNKYJCREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-9(8-11(17)18)15-3-5-16(6-4-15)13(19)12-10(14)2-7-20-12/h2,7,9H,3-6,8H2,1H3,(H,17,18).
What are the key properties of 3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid?
3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid has a molecular weight of 361.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 167896650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).