1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C21H24N2O4S — CID 110590948

IUPAC1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3cccs3)C(=O)N(CCCOC)C2=O)c1
InChIInChI=1S/C21H24N2O4S/c1-3-11-27-16-8-4-7-15(14-16)22-19-18(17-9-5-13-28-17)20(24)23(21(19)25)10-6-12-26-2/h4-5,7-9,13-14,22H,3,6,10-12H2,1-2H3
InChIKeyOWJSSQXXZOYUOO-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.77
Rot. Bonds10

About 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590948) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590948
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3cccs3)C(=O)N(CCCOC)C2=O)c1
InChIInChI=1S/C21H24N2O4S/c1-3-11-27-16-8-4-7-15(14-16)22-19-18(17-9-5-13-28-17)20(24)23(21(19)25)10-6-12-26-2/h4-5,7-9,13-14,22H,3,6,10-12H2,1-2H3
InChIKeyOWJSSQXXZOYUOO-UHFFFAOYSA-N
XLogP3.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591193
3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590514
1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591887
1-(2,3-dimethylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591711
1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591445
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110588032
3-anilino-1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590889
3-(4-methoxyanilino)-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590808
3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591181
3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591246
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590948) is 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3cccs3)C(=O)N(CCCOC)C2=O)c1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is OWJSSQXXZOYUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-11-27-16-8-4-7-15(14-16)22-19-18(17-9-5-13-28-17)20(24)23(21(19)25)10-6-12-26-2/h4-5,7-9,13-14,22H,3,6,10-12H2,1-2H3.
What are the key properties of 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 400.50 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).