3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C24H18ClNO3S — CID 110571214

IUPAC3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H18ClNO3S/c1-15-8-13-20(29-2)19(14-15)26-23(27)21(16-9-11-17(25)12-10-16)22(24(26)28)30-18-6-4-3-5-7-18/h3-14H,1-2H3
InChIKeyVJBAUKAVRUELLC-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.73
Rot. Bonds5

About 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110571214) has the molecular formula C24H18ClNO3S and a molecular weight of 435.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110571214
Molecular FormulaC24H18ClNO3S
Molecular Weight435.93 g/mol
Exact Mass435.07
IUPAC Name3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H18ClNO3S/c1-15-8-13-20(29-2)19(14-15)26-23(27)21(16-9-11-17(25)12-10-16)22(24(26)28)30-18-6-4-3-5-7-18/h3-14H,1-2H3
InChIKeyVJBAUKAVRUELLC-UHFFFAOYSA-N
XLogP5.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.73
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
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561802
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550560
1-(2,5-dichlorophenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110574784
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567492
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571188
1-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573581
3-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571332
1-(5-chloro-2-methoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561632
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564861
1-(3,4-dimethoxyphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561495
3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557101

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110571214) is 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is COc1ccc(C)cc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is VJBAUKAVRUELLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3S/c1-15-8-13-20(29-2)19(14-15)26-23(27)21(16-9-11-17(25)12-10-16)22(24(26)28)30-18-6-4-3-5-7-18/h3-14H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 435.93 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110571214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).