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

C16H12ClNO2S — CID 110583116

IUPAC3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Cl)=C(c3cccs3)C2=O)c(C)c1
InChIInChI=1S/C16H12ClNO2S/c1-9-5-6-11(10(2)8-9)18-15(19)13(14(17)16(18)20)12-4-3-7-21-12/h3-8H,1-2H3
InChIKeyFJPQWMOKFRXPBK-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.89
Rot. Bonds2

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

3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110583116) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110583116
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Cl)=C(c3cccs3)C2=O)c(C)c1
InChIInChI=1S/C16H12ClNO2S/c1-9-5-6-11(10(2)8-9)18-15(19)13(14(17)16(18)20)12-4-3-7-21-12/h3-8H,1-2H3
InChIKeyFJPQWMOKFRXPBK-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 709008
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555196
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555210
1-(2,4-dimethylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592247
3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110582863
1-(4-chloro-2-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555108
3-chloro-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583005
3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584537
3-chloro-1-(4-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584265
1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555111
3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591702
3-chloro-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583072

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110583116) is 3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Cl)=C(c3cccs3)C2=O)c(C)c1.
What is the InChIKey of 3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is FJPQWMOKFRXPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c1-9-5-6-11(10(2)8-9)18-15(19)13(14(17)16(18)20)12-4-3-7-21-12/h3-8H,1-2H3.
What are the key properties of 3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 317.80 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110583116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).