3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

C25H20ClNO3S — CID 110557101

IUPAC3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-15-12-16(2)14-19(13-15)27-24(28)22(17-4-8-20(30-3)9-5-17)23(25(27)29)31-21-10-6-18(26)7-11-21/h4-14H,1-3H3
InChIKeyDZLWKXHALHFHPC-UHFFFAOYSA-N
MW449.96 g/mol
LogP6.04
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110557101) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110557101
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-15-12-16(2)14-19(13-15)27-24(28)22(17-4-8-20(30-3)9-5-17)23(25(27)29)31-21-10-6-18(26)7-11-21/h4-14H,1-3H3
InChIKeyDZLWKXHALHFHPC-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-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557545
3-(4-chlorophenyl)sulfanyl-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110547726
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960
1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575763
1-(3,5-dimethylphenyl)-3-hydroxy-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110580961
3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571214
1-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573581
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110599669
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569023
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557160

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110557101) is 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DZLWKXHALHFHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-15-12-16(2)14-19(13-15)27-24(28)22(17-4-8-20(30-3)9-5-17)23(25(27)29)31-21-10-6-18(26)7-11-21/h4-14H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-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 3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110557101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).