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

C24H18ClNO2S — CID 110571336

IUPAC3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H18ClNO2S/c1-16-7-5-6-10-20(16)26-23(27)21(18-11-13-19(25)14-12-18)22(24(26)28)29-15-17-8-3-2-4-9-17/h2-14H,15H2,1H3
InChIKeyHSUIAFAIUOXKCZ-UHFFFAOYSA-N
MW419.93 g/mol
LogP5.87
Rot. Bonds5

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

3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione (PubChem CID 110571336) has the molecular formula C24H18ClNO2S and a molecular weight of 419.93 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
PubChem CID110571336
Molecular FormulaC24H18ClNO2S
Molecular Weight419.93 g/mol
Exact Mass419.07
IUPAC Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H18ClNO2S/c1-16-7-5-6-10-20(16)26-23(27)21(18-11-13-19(25)14-12-18)22(24(26)28)29-15-17-8-3-2-4-9-17/h2-14H,15H2,1H3
InChIKeyHSUIAFAIUOXKCZ-UHFFFAOYSA-N
XLogP5.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.93
LogP ≤ 55.87
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-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
3-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571332
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
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-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-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550908
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110580251

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione (CID 110571336) is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The InChIKey is HSUIAFAIUOXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO2S/c1-16-7-5-6-10-20(16)26-23(27)21(18-11-13-19(25)14-12-18)22(24(26)28)29-15-17-8-3-2-4-9-17/h2-14H,15H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione has a molecular weight of 419.93 g/mol, XLogP of 5.87, 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-(2-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110571336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).