1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C25H24N2O4S — CID 110591268

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3cccs3)C2=O)cc1OC
InChIInChI=1S/C25H24N2O4S/c1-15-7-9-18(12-16(15)2)26-23-22(21-6-5-11-32-21)24(28)27(25(23)29)14-17-8-10-19(30-3)20(13-17)31-4/h5-13,26H,14H2,1-4H3
InChIKeyTZWCYVNRAOCWNB-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.77
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591268) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591268
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3cccs3)C2=O)cc1OC
InChIInChI=1S/C25H24N2O4S/c1-15-7-9-18(12-16(15)2)26-23-22(21-6-5-11-32-21)24(28)27(25(23)29)14-17-8-10-19(30-3)20(13-17)31-4/h5-13,26H,14H2,1-4H3
InChIKeyTZWCYVNRAOCWNB-UHFFFAOYSA-N
XLogP4.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591258
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110552783
3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590867
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590638
3-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590735
1-benzyl-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590782
1-(pyridin-3-ylmethyl)-3-thiophen-2-yl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110552745
3-(4-ethoxyanilino)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590622
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591678

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591268) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(CN2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3cccs3)C2=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is TZWCYVNRAOCWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-15-7-9-18(12-16(15)2)26-23-22(21-6-5-11-32-21)24(28)27(25(23)29)14-17-8-10-19(30-3)20(13-17)31-4/h5-13,26H,14H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 448.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).