1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C22H16Cl2N2O2S — CID 110591741

IUPAC1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1
InChIInChI=1S/C22H16Cl2N2O2S/c1-12-8-13(2)10-14(9-12)25-20-19(18-4-3-7-29-18)21(27)26(22(20)28)15-5-6-16(23)17(24)11-15/h3-11,25H,1-2H3
InChIKeySSBWMXANFFUIJL-UHFFFAOYSA-N
MW443.36 g/mol
LogP6.07
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591741) has the molecular formula C22H16Cl2N2O2S and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591741
Molecular FormulaC22H16Cl2N2O2S
Molecular Weight443.36 g/mol
Exact Mass442.03
IUPAC Name1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1
InChIInChI=1S/C22H16Cl2N2O2S/c1-12-8-13(2)10-14(9-12)25-20-19(18-4-3-7-29-18)21(27)26(22(20)28)15-5-6-16(23)17(24)11-15/h3-11,25H,1-2H3
InChIKeySSBWMXANFFUIJL-UHFFFAOYSA-N
XLogP6.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591751
3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110591466
3-anilino-1-(3,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591370
1-(3-chloro-4-methylphenyl)-3-(3,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592144
1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592156
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591459
3-(3,5-dimethylanilino)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592111
1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592146
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
3-anilino-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592274
1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591741) is 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SSBWMXANFFUIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2S/c1-12-8-13(2)10-14(9-12)25-20-19(18-4-3-7-29-18)21(27)26(22(20)28)15-5-6-16(23)17(24)11-15/h3-11,25H,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 443.36 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).