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

C25H20ClNO3S — CID 110550560

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C25H20ClNO3S/c1-15-9-10-17(13-16(15)2)22-23(31-19-7-5-4-6-8-19)25(29)27(24(22)28)20-14-18(26)11-12-21(20)30-3/h4-14H,1-3H3
InChIKeyLIOSLIOBNPVWLN-UHFFFAOYSA-N
MW449.96 g/mol
LogP6.04
Rot. Bonds5

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

1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110550560) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110550560
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C25H20ClNO3S/c1-15-9-10-17(13-16(15)2)22-23(31-19-7-5-4-6-8-19)25(29)27(24(22)28)20-14-18(26)11-12-21(20)30-3/h4-14H,1-3H3
InChIKeyLIOSLIOBNPVWLN-UHFFFAOYSA-N
XLogP6.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 56.04
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-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571146
3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571214
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567492
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561802
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571188
1-(2,5-dichlorophenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110574784
3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110550437
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564861
1-(2,5-dichlorophenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567837
1-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573581
1-(5-chloro-2-methoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561632
3-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571332

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110550560) is 1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is COc1ccc(Cl)cc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is LIOSLIOBNPVWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-15-9-10-17(13-16(15)2)22-23(31-19-7-5-4-6-8-19)25(29)27(24(22)28)20-14-18(26)11-12-21(20)30-3/h4-14H,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 449.96 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110550560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).