3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C26H22FNO3S — CID 110575746

IUPAC3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C26H22FNO3S/c1-17(2)31-22-13-11-19(12-14-22)23-24(32-16-18-7-4-3-5-8-18)26(30)28(25(23)29)21-10-6-9-20(27)15-21/h3-15,17H,16H2,1-2H3
InChIKeySFPIRXBXGCYTNT-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.83
Rot. Bonds7

About 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575746) has the molecular formula C26H22FNO3S and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575746
Molecular FormulaC26H22FNO3S
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Name3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C26H22FNO3S/c1-17(2)31-22-13-11-19(12-14-22)23-24(32-16-18-7-4-3-5-8-18)26(30)28(25(23)29)21-10-6-9-20(27)15-21/h3-15,17H,16H2,1-2H3
InChIKeySFPIRXBXGCYTNT-UHFFFAOYSA-N
XLogP5.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-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

Related Compounds

3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576058
3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575996
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110579296
3-benzylsulfanyl-1-(4-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577302
1-(3-methoxyphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574859
3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575033
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
CID 110562010
3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547260
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575648
3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545302
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575746) is 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is SFPIRXBXGCYTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S/c1-17(2)31-22-13-11-19(12-14-22)23-24(32-16-18-7-4-3-5-8-18)26(30)28(25(23)29)21-10-6-9-20(27)15-21/h3-15,17H,16H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 447.53 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).