3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C22H14Cl2N2O2S — CID 110568023

IUPAC3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc(Cl)cc2Cl)C(=O)N1Cc1cccnc1
InChIInChI=1S/C22H14Cl2N2O2S/c23-15-8-9-17(18(24)11-15)19-20(29-16-6-2-1-3-7-16)22(28)26(21(19)27)13-14-5-4-10-25-12-14/h1-12H,13H2
InChIKeyBEWKPKXJTAWTLU-UHFFFAOYSA-N
MW441.34 g/mol
LogP5.46
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110568023) has the molecular formula C22H14Cl2N2O2S and a molecular weight of 441.34 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110568023
Molecular FormulaC22H14Cl2N2O2S
Molecular Weight441.34 g/mol
Exact Mass440.02
IUPAC Name3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc(Cl)cc2Cl)C(=O)N1Cc1cccnc1
InChIInChI=1S/C22H14Cl2N2O2S/c23-15-8-9-17(18(24)11-15)19-20(29-16-6-2-1-3-7-16)22(28)26(21(19)27)13-14-5-4-10-25-12-14/h1-12H,13H2
InChIKeyBEWKPKXJTAWTLU-UHFFFAOYSA-N
XLogP5.46
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 55.46
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-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110559208
3-(4-chlorophenyl)sulfanyl-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110565681
3-(2,4-dichlorophenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568201
1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110568071
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548696
3-(2,4-dichlorophenyl)-1-methyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568240
3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552747
3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110568013
3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione
CID 110568096
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
CID 110568245
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110578010
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578335

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110568023) is 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is O=C1C(Sc2ccccc2)=C(c2ccc(Cl)cc2Cl)C(=O)N1Cc1cccnc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is BEWKPKXJTAWTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O2S/c23-15-8-9-17(18(24)11-15)19-20(29-16-6-2-1-3-7-16)22(28)26(21(19)27)13-14-5-4-10-25-12-14/h1-12H,13H2.
What are the key properties of 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 441.34 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).