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

C22H16ClNO2S2 — CID 110554316

IUPAC3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C22H16ClNO2S2/c1-2-14-5-9-16(10-6-14)24-21(25)19(18-4-3-13-27-18)20(22(24)26)28-17-11-7-15(23)8-12-17/h3-13H,2H2,1H3
InChIKeySENZZORHYYGSQB-UHFFFAOYSA-N
MW425.96 g/mol
LogP6.04
Rot. Bonds5

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

3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554316) has the molecular formula C22H16ClNO2S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554316
Molecular FormulaC22H16ClNO2S2
Molecular Weight425.96 g/mol
Exact Mass425.03
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C22H16ClNO2S2/c1-2-14-5-9-16(10-6-14)24-21(25)19(18-4-3-13-27-18)20(22(24)26)28-17-11-7-15(23)8-12-17/h3-13H,2H2,1H3
InChIKeySENZZORHYYGSQB-UHFFFAOYSA-N
XLogP6.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 56.04
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-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554251
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554523
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110570652
1-phenyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554561
1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554115
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554524
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
3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554745
1-(2-chlorophenyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555567
3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552747
3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554303

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554316) is 3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCc1ccc(N2C(=O)C(Sc3ccc(Cl)cc3)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SENZZORHYYGSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2S2/c1-2-14-5-9-16(10-6-14)24-21(25)19(18-4-3-13-27-18)20(22(24)26)28-17-11-7-15(23)8-12-17/h3-13H,2H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 425.96 g/mol, XLogP of 6.04, 5 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-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).