1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C25H20FNO2S — CID 110571860

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccccc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H20FNO2S/c1-17-7-11-19(12-8-17)22-23(30-21-5-3-2-4-6-21)25(29)27(24(22)28)16-15-18-9-13-20(26)14-10-18/h2-14H,15-16H2,1H3
InChIKeyLKTZPZBPDGVMMW-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.25
Rot. Bonds6

About 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110571860) has the molecular formula C25H20FNO2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110571860
Molecular FormulaC25H20FNO2S
Molecular Weight417.51 g/mol
Exact Mass417.12
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccccc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H20FNO2S/c1-17-7-11-19(12-8-17)22-23(30-21-5-3-2-4-6-21)25(29)27(24(22)28)16-15-18-9-13-20(26)14-10-18/h2-14H,15-16H2,1H3
InChIKeyLKTZPZBPDGVMMW-UHFFFAOYSA-N
XLogP5.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110571860) is 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(Sc3ccccc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is LKTZPZBPDGVMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO2S/c1-17-7-11-19(12-8-17)22-23(30-21-5-3-2-4-6-21)25(29)27(24(22)28)16-15-18-9-13-20(26)14-10-18/h2-14H,15-16H2,1H3.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 417.51 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110571860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).