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

C25H25N3O2S — CID 110552382

IUPAC3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2cccs2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C25H25N3O2S/c1-2-27(16-12-20-10-14-26-15-11-20)23-22(21-9-6-18-31-21)24(29)28(25(23)30)17-13-19-7-4-3-5-8-19/h3-11,14-15,18H,2,12-13,16-17H2,1H3
InChIKeyBOJBRTKZEBDJRH-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.03
Rot. Bonds9

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

3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552382) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552382
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2cccs2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C25H25N3O2S/c1-2-27(16-12-20-10-14-26-15-11-20)23-22(21-9-6-18-31-21)24(29)28(25(23)30)17-13-19-7-4-3-5-8-19/h3-11,14-15,18H,2,12-13,16-17H2,1H3
InChIKeyBOJBRTKZEBDJRH-UHFFFAOYSA-N
XLogP4.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.03
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-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552890
1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553596
3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110548396
3-(N-ethylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552386
3-[2-hydroxyethyl(methyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552383
3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553106
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552381
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-propylpyrrole-2,5-dione
CID 110569612
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569729
3-[benzyl(methyl)amino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552926
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572951
3-[benzyl(ethyl)amino]-1-(furan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552658

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552382) is 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCN(CCc1ccncc1)C1=C(c2cccs2)C(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is BOJBRTKZEBDJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-2-27(16-12-20-10-14-26-15-11-20)23-22(21-9-6-18-31-21)24(29)28(25(23)30)17-13-19-7-4-3-5-8-19/h3-11,14-15,18H,2,12-13,16-17H2,1H3.
What are the key properties of 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 431.56 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).