1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C21H19Cl2NO2S — CID 110579771

IUPAC1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)c1
InChIInChI=1S/C21H19Cl2NO2S/c1-11(2)27-19-18(15-7-5-12(3)9-13(15)4)20(25)24(21(19)26)14-6-8-16(22)17(23)10-14/h5-11H,1-4H3
InChIKeyFBWNVNRFUHAHMH-UHFFFAOYSA-N
MW420.36 g/mol
LogP6.04
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110579771) has the molecular formula C21H19Cl2NO2S and a molecular weight of 420.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110579771
Molecular FormulaC21H19Cl2NO2S
Molecular Weight420.36 g/mol
Exact Mass419.05
IUPAC Name1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)c1
InChIInChI=1S/C21H19Cl2NO2S/c1-11(2)27-19-18(15-7-5-12(3)9-13(15)4)20(25)24(21(19)26)14-6-8-16(22)17(23)10-14/h5-11H,1-4H3
InChIKeyFBWNVNRFUHAHMH-UHFFFAOYSA-N
XLogP6.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 56.04
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-dimethylphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579952
1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110579769
1-(3-chloro-2-methylphenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579394
3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579723
3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578965
1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110579440
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578710
1-(3-chloro-4-methylphenyl)-3-(2,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110580203
3-chloro-1-(3,4-dichlorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584245
3-(2,4-dimethylphenyl)-1-(4-ethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110579643
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584888
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 118474445

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110579771) is 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is FBWNVNRFUHAHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2S/c1-11(2)27-19-18(15-7-5-12(3)9-13(15)4)20(25)24(21(19)26)14-6-8-16(22)17(23)10-14/h5-11H,1-4H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 420.36 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110579771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).