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

C21H21NO2S — CID 110574520

IUPAC1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)cc2)C(=O)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C21H21NO2S/c1-5-25-19-18(16-9-6-13(2)7-10-16)20(23)22(21(19)24)17-11-8-14(3)12-15(17)4/h6-12H,5H2,1-4H3
InChIKeyCVZHKHMYOWHXOY-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.65
Rot. Bonds4

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

1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110574520) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110574520
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)cc2)C(=O)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C21H21NO2S/c1-5-25-19-18(16-9-6-13(2)7-10-16)20(23)22(21(19)24)17-11-8-14(3)12-15(17)4/h6-12H,5H2,1-4H3
InChIKeyCVZHKHMYOWHXOY-UHFFFAOYSA-N
XLogP4.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.65
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-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550614
3-ethylsulfanyl-1-(2-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573553
1-(2,5-dimethylphenyl)-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575943
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110550773
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545783
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544849
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110571426
3-ethylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542640
1-(2-chlorophenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110580585
1-(3,5-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560462

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110574520) is 1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione is CCSC1=C(c2ccc(C)cc2)C(=O)N(c2ccc(C)cc2C)C1=O.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is CVZHKHMYOWHXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-5-25-19-18(16-9-6-13(2)7-10-16)20(23)22(21(19)24)17-11-8-14(3)12-15(17)4/h6-12H,5H2,1-4H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 351.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).