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

C23H25NO2S — CID 110579723

IUPAC3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(c3cc(C)ccc3C)C2=O)c(C)c1
InChIInChI=1S/C23H25NO2S/c1-13(2)27-21-20(18-10-8-14(3)11-17(18)6)22(25)24(23(21)26)19-12-15(4)7-9-16(19)5/h7-13H,1-6H3
InChIKeySHRVRADQMQOSQF-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.35
Rot. Bonds4

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

3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110579723) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110579723
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(c3cc(C)ccc3C)C2=O)c(C)c1
InChIInChI=1S/C23H25NO2S/c1-13(2)27-21-20(18-10-8-14(3)11-17(18)6)22(25)24(23(21)26)19-12-15(4)7-9-16(19)5/h7-13H,1-6H3
InChIKeySHRVRADQMQOSQF-UHFFFAOYSA-N
XLogP5.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.35
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-chloro-2-methylphenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579394
1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579771
3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578965
1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575944
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545783
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578710
6,13-bis(2,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1035548
3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578039
1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110542668
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579085
1-(2-chlorophenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110580585

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110579723) is 3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(SC(C)C)C(=O)N(c3cc(C)ccc3C)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is SHRVRADQMQOSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-13(2)27-21-20(18-10-8-14(3)11-17(18)6)22(25)24(23(21)26)19-12-15(4)7-9-16(19)5/h7-13H,1-6H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 379.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110579723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).