3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione

C25H20ClNO3S — CID 110573475

IUPAC3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(C)cc3)C2=O)cc1Cl
InChIInChI=1S/C25H20ClNO3S/c1-16-8-10-18(11-9-16)22-23(31-15-17-6-4-3-5-7-17)25(29)27(24(22)28)19-12-13-21(30-2)20(26)14-19/h3-14H,15H2,1-2H3
InChIKeyLGEFMESYGJRBGK-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.87
Rot. Bonds6

About 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573475) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573475
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(C)cc3)C2=O)cc1Cl
InChIInChI=1S/C25H20ClNO3S/c1-16-8-10-18(11-9-16)22-23(31-15-17-6-4-3-5-7-17)25(29)27(24(22)28)19-12-13-21(30-2)20(26)14-19/h3-14H,15H2,1-2H3
InChIKeyLGEFMESYGJRBGK-UHFFFAOYSA-N
XLogP5.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.87
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

3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573679
1-(3-chloro-4-methoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557209
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110579440
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418
3-benzylsulfanyl-1-(4-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545229
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110569136
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[3-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110571362

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573475) is 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(C)cc3)C2=O)cc1Cl.
What is the InChIKey of 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is LGEFMESYGJRBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-16-8-10-18(11-9-16)22-23(31-15-17-6-4-3-5-7-17)25(29)27(24(22)28)19-12-13-21(30-2)20(26)14-19/h3-14H,15H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 449.96 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).