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

C11H10Br2N2O4S — CID 103790399

IUPAC2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H10Br2N2O4S/c12-7-3-5(9(13)20-7)11(19)15-2-1-14-10(18)6(15)4-8(16)17/h3,6H,1-2,4H2,(H,14,18)(H,16,17)
InChIKeyZVHZJCAIWIKSEV-UHFFFAOYSA-N
MW426.09 g/mol
LogP1.69
Rot. Bonds3

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

2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 103790399) has the molecular formula C11H10Br2N2O4S and a molecular weight of 426.09 g/mol. Its IUPAC name is 2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID103790399
Molecular FormulaC11H10Br2N2O4S
Molecular Weight426.09 g/mol
Exact Mass423.87
IUPAC Name2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H10Br2N2O4S/c12-7-3-5(9(13)20-7)11(19)15-2-1-14-10(18)6(15)4-8(16)17/h3,6H,1-2,4H2,(H,14,18)(H,16,17)
InChIKeyZVHZJCAIWIKSEV-UHFFFAOYSA-N
XLogP1.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.09
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032405
2-[1-(2-hydroxy-5-methylbenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034046
2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62033494
2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790397
2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 95358156
2-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 115596375
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088
2-[1-(furan-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034409
2-[1-(3-methoxypyridine-4-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 105063202
2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034402
2-[1-(1-aminocyclopropanecarbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 65458641
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid (CID 103790399) is 2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1C(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is ZVHZJCAIWIKSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N2O4S/c12-7-3-5(9(13)20-7)11(19)15-2-1-14-10(18)6(15)4-8(16)17/h3,6H,1-2,4H2,(H,14,18)(H,16,17).
What are the key properties of 2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 426.09 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 103790399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).