4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione

C11H11BrN2O3S — CID 66074207

IUPAC4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C11H11BrN2O3S/c1-11(2)10(17)13-8(15)5-14(11)9(16)6-3-4-7(12)18-6/h3-4H,5H2,1-2H3,(H,13,15,17)
InChIKeyRWYODQGUCFVENJ-UHFFFAOYSA-N
MW331.19 g/mol
LogP1.39
Rot. Bonds1

About 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione

4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66074207) has the molecular formula C11H11BrN2O3S and a molecular weight of 331.19 g/mol. Its IUPAC name is 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID66074207
Molecular FormulaC11H11BrN2O3S
Molecular Weight331.19 g/mol
Exact Mass329.97
IUPAC Name4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C11H11BrN2O3S/c1-11(2)10(17)13-8(15)5-14(11)9(16)6-3-4-7(12)18-6/h3-4H,5H2,1-2H3,(H,13,15,17)
InChIKeyRWYODQGUCFVENJ-UHFFFAOYSA-N
XLogP1.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione (CID 66074207) is 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is RWYODQGUCFVENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S/c1-11(2)10(17)13-8(15)5-14(11)9(16)6-3-4-7(12)18-6/h3-4H,5H2,1-2H3,(H,13,15,17).
What are the key properties of 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 331.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66074207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).