3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C26H23NO3S — CID 110550036

IUPAC3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C26H23NO3S/c1-4-30-21-14-12-20(13-15-21)27-25(28)23(19-11-10-17(2)18(3)16-19)24(26(27)29)31-22-8-6-5-7-9-22/h5-16H,4H2,1-3H3
InChIKeyCNYUPDIAVJTVAR-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.78
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110550036) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110550036
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C26H23NO3S/c1-4-30-21-14-12-20(13-15-21)27-25(28)23(19-11-10-17(2)18(3)16-19)24(26(27)29)31-22-8-6-5-7-9-22/h5-16H,4H2,1-3H3
InChIKeyCNYUPDIAVJTVAR-UHFFFAOYSA-N
XLogP5.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110546163
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550025
3-(4-ethoxyphenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110546641
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
3-(4-chlorophenyl)sulfanyl-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110547726
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
3-(4-chlorophenyl)sulfanyl-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110558510
4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110550739
3-anilino-1-(3,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588205
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110550036) is 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is CNYUPDIAVJTVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-4-30-21-14-12-20(13-15-21)27-25(28)23(19-11-10-17(2)18(3)16-19)24(26(27)29)31-22-8-6-5-7-9-22/h5-16H,4H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 429.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110550036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).