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

C24H17Cl2NO2S — CID 110568943

IUPAC3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C24H17Cl2NO2S/c1-15-7-5-6-10-20(15)27-23(28)21(18-12-11-17(25)13-19(18)26)22(24(27)29)30-14-16-8-3-2-4-9-16/h2-13H,14H2,1H3
InChIKeyZKRHLCBXSAVNNG-UHFFFAOYSA-N
MW454.38 g/mol
LogP6.52
Rot. Bonds5

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

3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione (PubChem CID 110568943) has the molecular formula C24H17Cl2NO2S and a molecular weight of 454.38 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
PubChem CID110568943
Molecular FormulaC24H17Cl2NO2S
Molecular Weight454.38 g/mol
Exact Mass453.04
IUPAC Name3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C24H17Cl2NO2S/c1-15-7-5-6-10-20(15)27-23(28)21(18-12-11-17(25)13-19(18)26)22(24(27)29)30-14-16-8-3-2-4-9-16/h2-13H,14H2,1H3
InChIKeyZKRHLCBXSAVNNG-UHFFFAOYSA-N
XLogP6.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 56.52
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-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110580251
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
CID 110568245
1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110568071
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567547
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566858
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554185
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568301
1-(2-chlorophenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110580585
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione (CID 110568943) is 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The InChIKey is ZKRHLCBXSAVNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO2S/c1-15-7-5-6-10-20(15)27-23(28)21(18-12-11-17(25)13-19(18)26)22(24(27)29)30-14-16-8-3-2-4-9-16/h2-13H,14H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione has a molecular weight of 454.38 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).