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

C25H20ClNO2S — CID 110570761

IUPAC3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C25H20ClNO2S/c1-16-7-6-10-21(17(16)2)27-24(28)22(19-11-13-20(26)14-12-19)23(25(27)29)30-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyJKBUWBSAXOYRJP-UHFFFAOYSA-N
MW433.96 g/mol
LogP6.17
Rot. Bonds5

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

3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110570761) has the molecular formula C25H20ClNO2S and a molecular weight of 433.96 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110570761
Molecular FormulaC25H20ClNO2S
Molecular Weight433.96 g/mol
Exact Mass433.09
IUPAC Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C25H20ClNO2S/c1-16-7-6-10-21(17(16)2)27-24(28)22(19-11-13-20(26)14-12-19)23(25(27)29)30-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyJKBUWBSAXOYRJP-UHFFFAOYSA-N
XLogP6.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 56.17
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-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[3-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110571362
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
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-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
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-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571332

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione (CID 110570761) is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)c1C.
What is the InChIKey of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is JKBUWBSAXOYRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO2S/c1-16-7-6-10-21(17(16)2)27-24(28)22(19-11-13-20(26)14-12-19)23(25(27)29)30-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 433.96 g/mol, XLogP of 6.17, 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-(2,3-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110570761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).