3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione

C26H22FNO3S — CID 110546925

IUPAC3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H22FNO3S/c1-2-31-22-14-10-20(11-15-22)23-24(32-17-19-6-4-3-5-7-19)26(30)28(25(23)29)16-18-8-12-21(27)13-9-18/h3-15H,2,16-17H2,1H3
InChIKeyFPBLIXKTGWHUAL-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.44
Rot. Bonds8

About 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione

3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110546925) has the molecular formula C26H22FNO3S and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110546925
Molecular FormulaC26H22FNO3S
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Name3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H22FNO3S/c1-2-31-22-14-10-20(11-15-22)23-24(32-17-19-6-4-3-5-7-19)26(30)28(25(23)29)16-18-8-12-21(27)13-9-18/h3-15H,2,16-17H2,1H3
InChIKeyFPBLIXKTGWHUAL-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]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

1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546496
3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544180
3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548151
3-benzylsulfanyl-1-(4-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577302
3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566216
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219
3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110556156
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412
1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576982
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256
1-benzyl-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110543631

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110546925) is 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is CCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is FPBLIXKTGWHUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S/c1-2-31-22-14-10-20(11-15-22)23-24(32-17-19-6-4-3-5-7-19)26(30)28(25(23)29)16-18-8-12-21(27)13-9-18/h3-15H,2,16-17H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 447.53 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110546925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).