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

C21H21NO2S — CID 110550773

IUPAC3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C21H21NO2S/c1-5-25-19-18(16-11-10-13(2)15(4)12-16)20(23)22(21(19)24)17-9-7-6-8-14(17)3/h6-12H,5H2,1-4H3
InChIKeyQBCBACMNBIMWRY-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.65
Rot. Bonds4

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

3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione (PubChem CID 110550773) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
PubChem CID110550773
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C21H21NO2S/c1-5-25-19-18(16-11-10-13(2)15(4)12-16)20(23)22(21(19)24)17-9-7-6-8-14(17)3/h6-12H,5H2,1-4H3
InChIKeyQBCBACMNBIMWRY-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

1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550614
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560795
1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574520
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110548219
3-ethylsulfanyl-1-(2-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573553
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550801
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110549823
3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550908
1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110550120
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544849
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110549233

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione (CID 110550773) is 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione is CCSC1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccccc2C)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione?
The InChIKey is QBCBACMNBIMWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-5-25-19-18(16-11-10-13(2)15(4)12-16)20(23)22(21(19)24)17-9-7-6-8-14(17)3/h6-12H,5H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-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 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).