3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione

C21H20FNO2S — CID 110549233

IUPAC3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)c(C)c2)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C21H20FNO2S/c1-4-26-19-18(16-8-5-13(2)14(3)11-16)20(24)23(21(19)25)12-15-6-9-17(22)10-7-15/h5-11H,4,12H2,1-3H3
InChIKeyAZPGPZLEPFQJBB-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.48
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110549233) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110549233
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)c(C)c2)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C21H20FNO2S/c1-4-26-19-18(16-8-5-13(2)14(3)11-16)20(24)23(21(19)25)12-15-6-9-17(22)10-7-15/h5-11H,4,12H2,1-3H3
InChIKeyAZPGPZLEPFQJBB-UHFFFAOYSA-N
XLogP4.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.48
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-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549212
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110563867
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544849
3-ethylsulfanyl-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110555883
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110589022
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110550773
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550614
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110589029
1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557002
3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550908
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576982

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110549233) is 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is CCSC1=C(c2ccc(C)c(C)c2)C(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is AZPGPZLEPFQJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-4-26-19-18(16-8-5-13(2)14(3)11-16)20(24)23(21(19)25)12-15-6-9-17(22)10-7-15/h5-11H,4,12H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 369.46 g/mol, XLogP of 4.48, 5 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-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110549233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).