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

C25H20ClNO3S — CID 110548151

IUPAC3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-2-30-19-14-12-18(13-15-19)22-23(31-16-17-8-4-3-5-9-17)25(29)27(24(22)28)21-11-7-6-10-20(21)26/h3-15H,2,16H2,1H3
InChIKeyGVVDWWSSJLJGKL-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.96
Rot. Bonds7

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

3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110548151) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110548151
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-2-30-19-14-12-18(13-15-19)22-23(31-16-17-8-4-3-5-9-17)25(29)27(24(22)28)21-11-7-6-10-20(21)26/h3-15H,2,16H2,1H3
InChIKeyGVVDWWSSJLJGKL-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

3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548005
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110547781
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577275
3-benzylsulfanyl-1-(4-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577302
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548140
3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573679
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588490
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547908

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110548151) is 3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is GVVDWWSSJLJGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-2-30-19-14-12-18(13-15-19)22-23(31-16-17-8-4-3-5-9-17)25(29)27(24(22)28)21-11-7-6-10-20(21)26/h3-15H,2,16H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(2-chlorophenyl)-4-(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-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110548151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).