1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione

C21H20ClNO2S — CID 110550614

IUPAC1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C21H20ClNO2S/c1-5-26-19-18(15-7-6-12(2)13(3)10-15)20(24)23(21(19)25)17-9-8-16(22)11-14(17)4/h6-11H,5H2,1-4H3
InChIKeyHJCXMYGVIQEXOS-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.30
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione

1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione (PubChem CID 110550614) has the molecular formula C21H20ClNO2S and a molecular weight of 385.92 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
PubChem CID110550614
Molecular FormulaC21H20ClNO2S
Molecular Weight385.92 g/mol
Exact Mass385.09
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C21H20ClNO2S/c1-5-26-19-18(15-7-6-12(2)13(3)10-15)20(24)23(21(19)25)17-9-8-16(22)11-14(17)4/h6-11H,5H2,1-4H3
InChIKeyHJCXMYGVIQEXOS-UHFFFAOYSA-N
XLogP5.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.30
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)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110550773
1-(2,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574520
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544849
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542125
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110571426
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110550609
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547908
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571188
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110548219
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550604
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550801
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589775

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione (CID 110550614) is 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione is CCSC1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(Cl)cc2C)C1=O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The InChIKey is HJCXMYGVIQEXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2S/c1-5-26-19-18(15-7-6-12(2)13(3)10-15)20(24)23(21(19)25)17-9-8-16(22)11-14(17)4/h6-11H,5H2,1-4H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione has a molecular weight of 385.92 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110550614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).