1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H25N3O4S — CID 110554730

IUPAC1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3cccs3)C(=O)N(c3ccc(OC)cc3OC)C2=O)CC1
InChIInChI=1S/C22H25N3O4S/c1-4-23-9-11-24(12-10-23)20-19(18-6-5-13-30-18)21(26)25(22(20)27)16-8-7-15(28-2)14-17(16)29-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyMVXLTNDGUKHOEF-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.69
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554730) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554730
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3cccs3)C(=O)N(c3ccc(OC)cc3OC)C2=O)CC1
InChIInChI=1S/C22H25N3O4S/c1-4-23-9-11-24(12-10-23)20-19(18-6-5-13-30-18)21(26)25(22(20)27)16-8-7-15(28-2)14-17(16)29-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyMVXLTNDGUKHOEF-UHFFFAOYSA-N
XLogP2.69
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554576
3-(4-ethylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552228
1-(3-methoxyphenyl)-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552038
1-(2,4-dimethoxyphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591929
1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591917
3-(4-ethylpiperazin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557994
3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554932
1-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557924
3-(4-chlorophenyl)sulfanyl-1-(2,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554745
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554996
1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567778
1-(2,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555456

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554730) is 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is CCN1CCN(C2=C(c3cccs3)C(=O)N(c3ccc(OC)cc3OC)C2=O)CC1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is MVXLTNDGUKHOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-23-9-11-24(12-10-23)20-19(18-6-5-13-30-18)21(26)25(22(20)27)16-8-7-15(28-2)14-17(16)29-3/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 427.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).