3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C23H17Cl2NO3S — CID 110568746

IUPAC3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C23H17Cl2NO3S/c1-2-14-5-8-16(9-6-14)26-22(27)20(18-10-7-15(24)12-19(18)25)21(23(26)28)30-13-17-4-3-11-29-17/h3-12H,2,13H2,1H3
InChIKeyUGWCWHFRMJSERV-UHFFFAOYSA-N
MW458.37 g/mol
LogP6.37
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110568746) has the molecular formula C23H17Cl2NO3S and a molecular weight of 458.37 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110568746
Molecular FormulaC23H17Cl2NO3S
Molecular Weight458.37 g/mol
Exact Mass457.03
IUPAC Name3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C23H17Cl2NO3S/c1-2-14-5-8-16(9-6-14)26-22(27)20(18-10-7-15(24)12-19(18)25)21(23(26)28)30-13-17-4-3-11-29-17/h3-12H,2,13H2,1H3
InChIKeyUGWCWHFRMJSERV-UHFFFAOYSA-N
XLogP6.37
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 56.37
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-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110570703
1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105
1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110561079
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110568407
1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567016
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
1-(3-chloro-4-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110561665
1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573584
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
CID 110568245
1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567546
3-(2,4-dimethylphenyl)-1-(4-ethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110579643

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110568746) is 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is CCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(Cl)cc3Cl)C2=O)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is UGWCWHFRMJSERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO3S/c1-2-14-5-8-16(9-6-14)26-22(27)20(18-10-7-15(24)12-19(18)25)21(23(26)28)30-13-17-4-3-11-29-17/h3-12H,2,13H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 458.37 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).