3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione

C22H23NO3S — CID 110578184

IUPAC3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(SCCO)=C(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C22H23NO3S/c1-14-4-7-17(8-5-14)13-23-21(25)19(20(22(23)26)27-11-10-24)18-9-6-15(2)12-16(18)3/h4-9,12,24H,10-11,13H2,1-3H3
InChIKeyADVSRHGCJGMGEQ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.62
Rot. Bonds6

About 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione (PubChem CID 110578184) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
PubChem CID110578184
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(SCCO)=C(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C22H23NO3S/c1-14-4-7-17(8-5-14)13-23-21(25)19(20(22(23)26)27-11-10-24)18-9-6-15(2)12-16(18)3/h4-9,12,24H,10-11,13H2,1-3H3
InChIKeyADVSRHGCJGMGEQ-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579225
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578335
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110580543
1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110578745
1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579756
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110582624
1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584853
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578203
1-benzyl-3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569513
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578158

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione (CID 110578184) is 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione is Cc1ccc(CN2C(=O)C(SCCO)=C(c3ccc(C)cc3C)C2=O)cc1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is ADVSRHGCJGMGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-14-4-7-17(8-5-14)13-23-21(25)19(20(22(23)26)27-11-10-24)18-9-6-15(2)12-16(18)3/h4-9,12,24H,10-11,13H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110578184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).