1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

C21H25N3O2S — CID 110552890

IUPAC1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2cccs2)=C(N(CC)CCc2ccncc2)C1=O
InChIInChI=1S/C21H25N3O2S/c1-3-5-13-24-20(25)18(17-7-6-15-27-17)19(21(24)26)23(4-2)14-10-16-8-11-22-12-9-16/h6-9,11-12,15H,3-5,10,13-14H2,1-2H3
InChIKeyLROFIVFHAKRRCP-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.59
Rot. Bonds9

About 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552890) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552890
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2cccs2)=C(N(CC)CCc2ccncc2)C1=O
InChIInChI=1S/C21H25N3O2S/c1-3-5-13-24-20(25)18(17-7-6-15-27-17)19(21(24)26)23(4-2)14-10-16-8-11-22-12-9-16/h6-9,11-12,15H,3-5,10,13-14H2,1-2H3
InChIKeyLROFIVFHAKRRCP-UHFFFAOYSA-N
XLogP3.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553596
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552382
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572951
1-butyl-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552894
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-propylpyrrole-2,5-dione
CID 110569612
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576925
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569729
3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110548396
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110566173
3-(N-ethylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552386

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552890) is 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is CCCCN1C(=O)C(c2cccs2)=C(N(CC)CCc2ccncc2)C1=O.
What is the InChIKey of 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is LROFIVFHAKRRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-5-13-24-20(25)18(17-7-6-15-27-17)19(21(24)26)23(4-2)14-10-16-8-11-22-12-9-16/h6-9,11-12,15H,3-5,10,13-14H2,1-2H3.
What are the key properties of 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 383.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).