3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione

C16H11ClFNO2S — CID 110583020

IUPAC3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2cccs2)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C16H11ClFNO2S/c17-14-13(12-2-1-9-22-12)15(20)19(16(14)21)8-7-10-3-5-11(18)6-4-10/h1-6,9H,7-8H2
InChIKeyRNJZQVBKIPEVNE-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.45
Rot. Bonds4

About 3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione

3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110583020) has the molecular formula C16H11ClFNO2S and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110583020
Molecular FormulaC16H11ClFNO2S
Molecular Weight335.79 g/mol
Exact Mass335.02
IUPAC Name3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2cccs2)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C16H11ClFNO2S/c17-14-13(12-2-1-9-22-12)15(20)19(16(14)21)8-7-10-3-5-11(18)6-4-10/h1-6,9H,7-8H2
InChIKeyRNJZQVBKIPEVNE-UHFFFAOYSA-N
XLogP3.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110583020) is 3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(Cl)=C(c2cccs2)C(=O)N1CCc1ccc(F)cc1.
What is the InChIKey of 3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is RNJZQVBKIPEVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2S/c17-14-13(12-2-1-9-22-12)15(20)19(16(14)21)8-7-10-3-5-11(18)6-4-10/h1-6,9H,7-8H2.
What are the key properties of 3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione?
3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 335.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110583020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).