1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

C21H25N3O3S — CID 110552260

IUPAC1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(c3cccs3)=C(N(C)CCO)C2=O)cc1
InChIInChI=1S/C21H25N3O3S/c1-4-23(5-2)15-8-10-16(11-9-15)24-20(26)18(17-7-6-14-28-17)19(21(24)27)22(3)12-13-25/h6-11,14,25H,4-5,12-13H2,1-3H3
InChIKeyHQABLNCUGQEBKF-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.80
Rot. Bonds8

About 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552260) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552260
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(c3cccs3)=C(N(C)CCO)C2=O)cc1
InChIInChI=1S/C21H25N3O3S/c1-4-23(5-2)15-8-10-16(11-9-15)24-20(26)18(17-7-6-14-28-17)19(21(24)27)22(3)12-13-25/h6-11,14,25H,4-5,12-13H2,1-3H3
InChIKeyHQABLNCUGQEBKF-UHFFFAOYSA-N
XLogP2.80
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551974
1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555155
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571769
3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554303
1-(2,5-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554271
3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553563
3-[2-hydroxyethyl(methyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552383
1-(3-ethoxypropyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553635
1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590417
3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110555436
1-[4-(diethylamino)phenyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590404
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562060

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552260) is 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is CCN(CC)c1ccc(N2C(=O)C(c3cccs3)=C(N(C)CCO)C2=O)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is HQABLNCUGQEBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-23(5-2)15-8-10-16(11-9-15)24-20(26)18(17-7-6-14-28-17)19(21(24)27)22(3)12-13-25/h6-11,14,25H,4-5,12-13H2,1-3H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 399.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).