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

C23H15ClFNO2S — CID 110570418

IUPAC3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H15ClFNO2S/c24-17-8-6-16(7-9-17)20-21(29-14-15-4-2-1-3-5-15)23(28)26(22(20)27)19-12-10-18(25)11-13-19/h1-13H,14H2
InChIKeyCOVNVMDAHRMYMK-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.70
Rot. Bonds5

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

3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110570418) has the molecular formula C23H15ClFNO2S and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110570418
Molecular FormulaC23H15ClFNO2S
Molecular Weight423.90 g/mol
Exact Mass423.05
IUPAC Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H15ClFNO2S/c24-17-8-6-16(7-9-17)20-21(29-14-15-4-2-1-3-5-15)23(28)26(22(20)27)19-12-10-18(25)11-13-19/h1-13H,14H2
InChIKeyCOVNVMDAHRMYMK-UHFFFAOYSA-N
XLogP5.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-1-(4-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545229
3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545302
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110569136
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-1-(4-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577302
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562072
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[3-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110571362
3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544180
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione (CID 110570418) is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione is O=C1C(SCc2ccccc2)=C(c2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is COVNVMDAHRMYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFNO2S/c24-17-8-6-16(7-9-17)20-21(29-14-15-4-2-1-3-5-15)23(28)26(22(20)27)19-12-10-18(25)11-13-19/h1-13H,14H2.
What are the key properties of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 423.90 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110570418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).