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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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).