3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H26N2O3S — CID 110553106

IUPAC3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2cccs2)C(=O)N(CCOC(C)C)C1=O
InChIInChI=1S/C22H26N2O3S/c1-4-23(15-17-9-6-5-7-10-17)20-19(18-11-8-14-28-18)21(25)24(22(20)26)12-13-27-16(2)3/h5-11,14,16H,4,12-13,15H2,1-3H3
InChIKeyKOQXEILBOZTVQW-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.78
Rot. Bonds9

About 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553106) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553106
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2cccs2)C(=O)N(CCOC(C)C)C1=O
InChIInChI=1S/C22H26N2O3S/c1-4-23(15-17-9-6-5-7-10-17)20-19(18-11-8-14-28-18)21(25)24(22(20)26)12-13-27-16(2)3/h5-11,14,16H,4,12-13,15H2,1-3H3
InChIKeyKOQXEILBOZTVQW-UHFFFAOYSA-N
XLogP3.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.78
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

3-(N-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553114
3-[benzyl(ethyl)amino]-1-(furan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552658
3-[benzyl(methyl)amino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552926
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552382
3-[benzyl(ethyl)amino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551322
3-(N-ethylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552386
3-[benzyl(ethyl)amino]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555175
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110551216
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555094
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896
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

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553106) is 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2cccs2)C(=O)N(CCOC(C)C)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is KOQXEILBOZTVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-23(15-17-9-6-5-7-10-17)20-19(18-11-8-14-28-18)21(25)24(22(20)26)12-13-27-16(2)3/h5-11,14,16H,4,12-13,15H2,1-3H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 398.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).