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

C24H18FNO2S — CID 110559921

IUPAC3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C24H18FNO2S/c25-20-14-8-7-13-19(20)15-26-23(27)21(18-11-5-2-6-12-18)22(24(26)28)29-16-17-9-3-1-4-10-17/h1-14H,15-16H2
InChIKeyMIVKRKNJEBQMCV-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.04
Rot. Bonds6

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

3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110559921) has the molecular formula C24H18FNO2S and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
PubChem CID110559921
Molecular FormulaC24H18FNO2S
Molecular Weight403.48 g/mol
Exact Mass403.10
IUPAC Name3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C24H18FNO2S/c25-20-14-8-7-13-19(20)15-26-23(27)21(18-11-5-2-6-12-18)22(24(26)28)29-16-17-9-3-1-4-10-17/h1-14H,15-16H2
InChIKeyMIVKRKNJEBQMCV-UHFFFAOYSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.04
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-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544180
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572890
3-chloro-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583442
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219
3-benzylsulfanyl-4-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110572267
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562072
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-(4-methylphenyl)-1-propylpyrrole-2,5-dione
CID 110572421

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione (CID 110559921) is 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione is O=C1C(SCc2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1F.
What is the InChIKey of 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is MIVKRKNJEBQMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO2S/c25-20-14-8-7-13-19(20)15-26-23(27)21(18-11-5-2-6-12-18)22(24(26)28)29-16-17-9-3-1-4-10-17/h1-14H,15-16H2.
What are the key properties of 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 403.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).