3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H17FN2O4S — CID 110591306

IUPAC3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3cccs3)C(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1
InChIInChI=1S/C22H17FN2O4S/c1-28-16-10-14(11-17(12-16)29-2)24-20-19(18-7-4-8-30-18)21(26)25(22(20)27)15-6-3-5-13(23)9-15/h3-12,24H,1-2H3
InChIKeyJSIAHQUTWKORCQ-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.30
Rot. Bonds6

About 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591306) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591306
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Name3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3cccs3)C(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1
InChIInChI=1S/C22H17FN2O4S/c1-28-16-10-14(11-17(12-16)29-2)24-20-19(18-7-4-8-30-18)21(26)25(22(20)27)15-6-3-5-13(23)9-15/h3-12,24H,1-2H3
InChIKeyJSIAHQUTWKORCQ-UHFFFAOYSA-N
XLogP4.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591778
3-(2,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591325
1-(3-chloro-4-methylphenyl)-3-(3,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592144
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591478
3-(3,5-dimethoxyanilino)-1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591598
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590324
3-(2,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591393
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651
1-(2,5-dimethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591602
3-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592254

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591306) is 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is COc1cc(NC2=C(c3cccs3)C(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is JSIAHQUTWKORCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c1-28-16-10-14(11-17(12-16)29-2)24-20-19(18-7-4-8-30-18)21(26)25(22(20)27)15-6-3-5-13(23)9-15/h3-12,24H,1-2H3.
What are the key properties of 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 424.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).