3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H16ClNO2S2 — CID 110554251

IUPAC3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(c3cccs3)C2=O)cc1C
InChIInChI=1S/C22H16ClNO2S2/c1-13-5-8-16(12-14(13)2)24-21(25)19(18-4-3-11-27-18)20(22(24)26)28-17-9-6-15(23)7-10-17/h3-12H,1-2H3
InChIKeyUNVRORORSYDCJR-UHFFFAOYSA-N
MW425.96 g/mol
LogP6.10
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554251) has the molecular formula C22H16ClNO2S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554251
Molecular FormulaC22H16ClNO2S2
Molecular Weight425.96 g/mol
Exact Mass425.03
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(c3cccs3)C2=O)cc1C
InChIInChI=1S/C22H16ClNO2S2/c1-13-5-8-16(12-14(13)2)24-21(25)19(18-4-3-11-27-18)20(22(24)26)28-17-9-6-15(23)7-10-17/h3-12H,1-2H3
InChIKeyUNVRORORSYDCJR-UHFFFAOYSA-N
XLogP6.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-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

1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554523
3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554316
3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554745
1-phenyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554561
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554524
3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554086
1-(2-chlorophenyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555567
1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554115
1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554231
4-[3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110550739
N-[4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554773
4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide
CID 110554649

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554251) is 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(c3cccs3)C2=O)cc1C.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is UNVRORORSYDCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2S2/c1-13-5-8-16(12-14(13)2)24-21(25)19(18-4-3-11-27-18)20(22(24)26)28-17-9-6-15(23)7-10-17/h3-12H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 425.96 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).