3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione

C12H15BrN2O2S — CID 54900259

IUPAC3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(NCc2ccc(Br)s2)C1=O
InChIInChI=1S/C12H15BrN2O2S/c1-7(2)15-11(16)5-9(12(15)17)14-6-8-3-4-10(13)18-8/h3-4,7,9,14H,5-6H2,1-2H3
InChIKeyDSHZIMYQUGDZCP-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.14
Rot. Bonds4

About 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione

3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 54900259) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione
PubChem CID54900259
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(NCc2ccc(Br)s2)C1=O
InChIInChI=1S/C12H15BrN2O2S/c1-7(2)15-11(16)5-9(12(15)17)14-6-8-3-4-10(13)18-8/h3-4,7,9,14H,5-6H2,1-2H3
InChIKeyDSHZIMYQUGDZCP-UHFFFAOYSA-N
XLogP2.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.14
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 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione (CID 54900259) is 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione is CC(C)N1C(=O)CC(NCc2ccc(Br)s2)C1=O.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is DSHZIMYQUGDZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-7(2)15-11(16)5-9(12(15)17)14-6-8-3-4-10(13)18-8/h3-4,7,9,14H,5-6H2,1-2H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione?
3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 331.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylamino]-1-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 54900259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).