3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione

C12H8BrNO2S — CID 106695322

IUPAC3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2ccc3sccc3c2)C1Br
InChIInChI=1S/C12H8BrNO2S/c13-10-9(11(15)14-12(10)16)7-1-2-8-6(5-7)3-4-17-8/h1-5,9-10H,(H,14,15,16)
InChIKeySRHSNYKLBXWEPT-UHFFFAOYSA-N
MW310.17 g/mol
LogP2.40
Rot. Bonds1

About 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione

3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione (PubChem CID 106695322) has the molecular formula C12H8BrNO2S and a molecular weight of 310.17 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione
PubChem CID106695322
Molecular FormulaC12H8BrNO2S
Molecular Weight310.17 g/mol
Exact Mass308.95
IUPAC Name3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2ccc3sccc3c2)C1Br
InChIInChI=1S/C12H8BrNO2S/c13-10-9(11(15)14-12(10)16)7-1-2-8-6(5-7)3-4-17-8/h1-5,9-10H,(H,14,15,16)
InChIKeySRHSNYKLBXWEPT-UHFFFAOYSA-N
XLogP2.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione?
The IUPAC name of 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione (CID 106695322) is 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione?
The canonical SMILES for 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione is O=C1NC(=O)C(c2ccc3sccc3c2)C1Br.
What is the InChIKey of 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione?
The InChIKey is SRHSNYKLBXWEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2S/c13-10-9(11(15)14-12(10)16)7-1-2-8-6(5-7)3-4-17-8/h1-5,9-10H,(H,14,15,16).
What are the key properties of 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione?
3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione has a molecular weight of 310.17 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-yl)-4-bromopyrrolidine-2,5-dione is sourced from PubChem (CID 106695322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).