3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione

C25H20ClNO3S — CID 110570683

IUPAC3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-2-30-21-14-12-20(13-15-21)27-24(28)22(18-8-10-19(26)11-9-18)23(25(27)29)31-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3
InChIKeyOEGGZNHAPFZNPV-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.96
Rot. Bonds7

About 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110570683) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110570683
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-2-30-21-14-12-20(13-15-21)27-24(28)22(18-8-10-19(26)11-9-18)23(25(27)29)31-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3
InChIKeyOEGGZNHAPFZNPV-UHFFFAOYSA-N
XLogP5.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.96
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

4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548005
3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548151
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
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-1-(4-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577302
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573739
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577275

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110570683) is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is OEGGZNHAPFZNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-2-30-21-14-12-20(13-15-21)27-24(28)22(18-8-10-19(26)11-9-18)23(25(27)29)31-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 449.96 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110570683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).