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

C22H23NO3S — CID 110579756

IUPAC1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(c3cccc(C)c3C)C2=O)c(C)c1
InChIInChI=1S/C22H23NO3S/c1-13-8-9-17(15(3)12-13)19-20(27-11-10-24)22(26)23(21(19)25)18-7-5-6-14(2)16(18)4/h5-9,12,24H,10-11H2,1-4H3
InChIKeyIMTOVCMWSZCUEQ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.93
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110579756) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110579756
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(c3cccc(C)c3C)C2=O)c(C)c1
InChIInChI=1S/C22H23NO3S/c1-13-8-9-17(15(3)12-13)19-20(27-11-10-24)22(26)23(21(19)25)18-7-5-6-14(2)16(18)4/h5-9,12,24H,10-11H2,1-4H3
InChIKeyIMTOVCMWSZCUEQ-UHFFFAOYSA-N
XLogP3.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.93
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-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110580543
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578184
1-(3-chloro-2-methylphenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579394
1-(2-chlorophenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110580585
3-[bis(2-methoxyethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110579743
1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110578745
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578335
1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560537
1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566727
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110579739

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110579756) is 1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCCO)C(=O)N(c3cccc(C)c3C)C2=O)c(C)c1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is IMTOVCMWSZCUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-13-8-9-17(15(3)12-13)19-20(27-11-10-24)22(26)23(21(19)25)18-7-5-6-14(2)16(18)4/h5-9,12,24H,10-11H2,1-4H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110579756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).