1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C23H28N2O3S — CID 110553600

IUPAC1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2cccs2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C23H28N2O3S/c1-3-5-15-28-16-10-14-25-22(26)20(19-13-9-17-29-19)21(23(25)27)24(4-2)18-11-7-6-8-12-18/h6-9,11-13,17H,3-5,10,14-16H2,1-2H3
InChIKeyGXDYYFZONHUZDK-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.56
Rot. Bonds11

About 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553600) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553600
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2cccs2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C23H28N2O3S/c1-3-5-15-28-16-10-14-25-22(26)20(19-13-9-17-29-19)21(23(25)27)24(4-2)18-11-7-6-8-12-18/h6-9,11-13,17H,3-5,10,14-16H2,1-2H3
InChIKeyGXDYYFZONHUZDK-UHFFFAOYSA-N
XLogP4.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butyl-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552894
3-(N-ethylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552386
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566420
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110549443
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110579077
1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553596
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541819
3-(N-ethylanilino)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552558
1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591146
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591147
1-(3-ethoxypropyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553635

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553600) is 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2cccs2)=C(N(CC)c2ccccc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is GXDYYFZONHUZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-3-5-15-28-16-10-14-25-22(26)20(19-13-9-17-29-19)21(23(25)27)24(4-2)18-11-7-6-8-12-18/h6-9,11-13,17H,3-5,10,14-16H2,1-2H3.
What are the key properties of 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 412.56 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).