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

C27H24FNO2S — CID 110545302

IUPAC3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCC(C)(C)c1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H24FNO2S/c1-27(2,3)20-11-15-22(16-12-20)29-25(30)23(19-9-13-21(28)14-10-19)24(26(29)31)32-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3
InChIKeyXZYWRMPYMSMARE-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.34
Rot. Bonds5

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

3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110545302) has the molecular formula C27H24FNO2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110545302
Molecular FormulaC27H24FNO2S
Molecular Weight445.56 g/mol
Exact Mass445.15
IUPAC Name3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCC(C)(C)c1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H24FNO2S/c1-27(2,3)20-11-15-22(16-12-20)29-25(30)23(19-9-13-21(28)14-10-19)24(26(29)31)32-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3
InChIKeyXZYWRMPYMSMARE-UHFFFAOYSA-N
XLogP6.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.34
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-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418
3-benzylsulfanyl-1-(4-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545229
3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562072
3-benzylsulfanyl-1-(4-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577302
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110569136
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219
3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544180
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575746
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110545302) is 3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is CC(C)(C)c1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is XZYWRMPYMSMARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO2S/c1-27(2,3)20-11-15-22(16-12-20)29-25(30)23(19-9-13-21(28)14-10-19)24(26(29)31)32-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 445.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).