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

C21H14Cl2N2O3S — CID 110591478

IUPAC1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)c1
InChIInChI=1S/C21H14Cl2N2O3S/c1-28-16-5-2-4-14(11-16)24-19-18(17-6-3-7-29-17)20(26)25(21(19)27)15-9-12(22)8-13(23)10-15/h2-11,24H,1H3
InChIKeyPWKKWNKVPYTALR-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.46
Rot. Bonds5

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

1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591478) has the molecular formula C21H14Cl2N2O3S and a molecular weight of 445.33 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591478
Molecular FormulaC21H14Cl2N2O3S
Molecular Weight445.33 g/mol
Exact Mass444.01
IUPAC Name1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)c1
InChIInChI=1S/C21H14Cl2N2O3S/c1-28-16-5-2-4-14(11-16)24-19-18(17-6-3-7-29-17)20(26)25(21(19)27)15-9-12(22)8-13(23)10-15/h2-11,24H,1H3
InChIKeyPWKKWNKVPYTALR-UHFFFAOYSA-N
XLogP5.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
3-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592254
4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592279
1-[4-(diethylamino)phenyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590404
1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591917
1-(2,5-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591599
3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591778
1-(3-chloro-4-methylphenyl)-3-(3,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592144
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591306

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591478) is 1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1cccc(NC2=C(c3cccs3)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is PWKKWNKVPYTALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3S/c1-28-16-5-2-4-14(11-16)24-19-18(17-6-3-7-29-17)20(26)25(21(19)27)15-9-12(22)8-13(23)10-15/h2-11,24H,1H3.
What are the key properties of 1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 445.33 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).