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

C26H22ClNO2S — CID 110580251

IUPAC3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(Cl)cc3C)C2=O)c(C)c1
InChIInChI=1S/C26H22ClNO2S/c1-16-9-11-21(17(2)13-16)23-24(31-15-19-7-5-4-6-8-19)26(30)28(25(23)29)22-12-10-20(27)14-18(22)3/h4-14H,15H2,1-3H3
InChIKeyBPZNZVPRPJGURF-UHFFFAOYSA-N
MW447.99 g/mol
LogP6.48
Rot. Bonds5

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

3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110580251) has the molecular formula C26H22ClNO2S and a molecular weight of 447.99 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110580251
Molecular FormulaC26H22ClNO2S
Molecular Weight447.99 g/mol
Exact Mass447.11
IUPAC Name3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(Cl)cc3C)C2=O)c(C)c1
InChIInChI=1S/C26H22ClNO2S/c1-16-9-11-21(17(2)13-16)23-24(31-15-19-7-5-4-6-8-19)26(30)28(25(23)29)22-12-10-20(27)14-18(22)3/h4-14H,15H2,1-3H3
InChIKeyBPZNZVPRPJGURF-UHFFFAOYSA-N
XLogP6.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 56.48
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-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567547
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
1-(2-chlorophenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110580585
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110579296
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566858
1-(4-chloro-2-methylphenyl)-3-(2,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110582709
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-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578268

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (CID 110580251) is 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(Cl)cc3C)C2=O)c(C)c1.
What is the InChIKey of 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is BPZNZVPRPJGURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO2S/c1-16-9-11-21(17(2)13-16)23-24(31-15-19-7-5-4-6-8-19)26(30)28(25(23)29)22-12-10-20(27)14-18(22)3/h4-14H,15H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 447.99 g/mol, XLogP of 6.48, 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-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).