1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C21H20ClNO3S — CID 110557982

IUPAC1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(Cl)cc3C)C2=O)cc1
InChIInChI=1S/C21H20ClNO3S/c1-12(2)27-19-18(14-5-8-16(26-4)9-6-14)20(24)23(21(19)25)17-10-7-15(22)11-13(17)3/h5-12H,1-4H3
InChIKeyIUMDVCYLCGCMHM-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.08
Rot. Bonds5

About 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110557982) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110557982
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(Cl)cc3C)C2=O)cc1
InChIInChI=1S/C21H20ClNO3S/c1-12(2)27-19-18(14-5-8-16(26-4)9-6-14)20(24)23(21(19)25)17-10-7-15(22)11-13(17)3/h5-12H,1-4H3
InChIKeyIUMDVCYLCGCMHM-UHFFFAOYSA-N
XLogP5.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.08
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-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110576129
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545694
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544850
1-(5-chloro-2-methoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561632
1-(4-chloro-2-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555108
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545783
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571188
1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575944
1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110542668
3-chloro-1-(4-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584265
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550614

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110557982) is 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is COc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(Cl)cc3C)C2=O)cc1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is IUMDVCYLCGCMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-12(2)27-19-18(14-5-8-16(26-4)9-6-14)20(24)23(21(19)25)17-10-7-15(22)11-13(17)3/h5-12H,1-4H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 401.92 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110557982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).