2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid

C11H11BrN2O4S — CID 62032405

IUPAC2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C11H11BrN2O4S/c12-8-2-1-7(19-8)11(18)14-4-3-13-10(17)6(14)5-9(15)16/h1-2,6H,3-5H2,(H,13,17)(H,15,16)
InChIKeyZGSNDSUWRBCIAH-UHFFFAOYSA-N
MW347.19 g/mol
LogP0.93
Rot. Bonds3

About 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid

2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 62032405) has the molecular formula C11H11BrN2O4S and a molecular weight of 347.19 g/mol. Its IUPAC name is 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID62032405
Molecular FormulaC11H11BrN2O4S
Molecular Weight347.19 g/mol
Exact Mass345.96
IUPAC Name2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C11H11BrN2O4S/c12-8-2-1-7(19-8)11(18)14-4-3-13-10(17)6(14)5-9(15)16/h1-2,6H,3-5H2,(H,13,17)(H,15,16)
InChIKeyZGSNDSUWRBCIAH-UHFFFAOYSA-N
XLogP0.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid (CID 62032405) is 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1C(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is ZGSNDSUWRBCIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4S/c12-8-2-1-7(19-8)11(18)14-4-3-13-10(17)6(14)5-9(15)16/h1-2,6H,3-5H2,(H,13,17)(H,15,16).
What are the key properties of 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 347.19 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 62032405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).