3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione

C21H18Cl3NO2S — CID 110568096

IUPAC3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C21H18Cl3NO2S/c1-2-3-4-11-25-20(26)18(16-10-7-14(23)12-17(16)24)19(21(25)27)28-15-8-5-13(22)6-9-15/h5-10,12H,2-4,11H2,1H3
InChIKeyZPMUEXXDSQBZJL-UHFFFAOYSA-N
MW454.81 g/mol
LogP6.71
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione (PubChem CID 110568096) has the molecular formula C21H18Cl3NO2S and a molecular weight of 454.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione
PubChem CID110568096
Molecular FormulaC21H18Cl3NO2S
Molecular Weight454.81 g/mol
Exact Mass453.01
IUPAC Name3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C21H18Cl3NO2S/c1-2-3-4-11-25-20(26)18(16-10-7-14(23)12-17(16)24)19(21(25)27)28-15-8-5-13(22)6-9-15/h5-10,12H,2-4,11H2,1H3
InChIKeyZPMUEXXDSQBZJL-UHFFFAOYSA-N
XLogP6.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
CID 110568582
3-(2,4-dichlorophenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568201
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110568535
3-(2,4-dichlorophenyl)-1-methyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568240
3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110568478
3-(4-chlorophenyl)sulfanyl-4-(2,4-dimethylphenyl)-1-ethylpyrrole-2,5-dione
CID 110578550
3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568563
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568298
3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110568023
3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566458

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione (CID 110568096) is 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione?
The InChIKey is ZPMUEXXDSQBZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3NO2S/c1-2-3-4-11-25-20(26)18(16-10-7-14(23)12-17(16)24)19(21(25)27)28-15-8-5-13(22)6-9-15/h5-10,12H,2-4,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione has a molecular weight of 454.81 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110568096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).