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

C24H22N2O5S — CID 110591258

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3cccs3)C(=O)N(Cc3ccc(OC)c(OC)c3)C2=O)c1
InChIInChI=1S/C24H22N2O5S/c1-29-17-7-4-6-16(13-17)25-22-21(20-8-5-11-32-20)23(27)26(24(22)28)14-15-9-10-18(30-2)19(12-15)31-3/h4-13,25H,14H2,1-3H3
InChIKeyASNPIWTWZKJBAW-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.17
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591258) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591258
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3cccs3)C(=O)N(Cc3ccc(OC)c(OC)c3)C2=O)c1
InChIInChI=1S/C24H22N2O5S/c1-29-17-7-4-6-16(13-17)25-22-21(20-8-5-11-32-20)23(27)26(24(22)28)14-15-9-10-18(30-2)19(12-15)31-3/h4-13,25H,14H2,1-3H3
InChIKeyASNPIWTWZKJBAW-UHFFFAOYSA-N
XLogP4.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591268
3-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590735
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
1-(2,5-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591599
3-(3-ethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590514
1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591917
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590638
1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110552783
3-(2,5-dimethoxyanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590913
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
1-(pyridin-3-ylmethyl)-3-thiophen-2-yl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110552745

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591258) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1cccc(NC2=C(c3cccs3)C(=O)N(Cc3ccc(OC)c(OC)c3)C2=O)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ASNPIWTWZKJBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-29-17-7-4-6-16(13-17)25-22-21(20-8-5-11-32-20)23(27)26(24(22)28)14-15-9-10-18(30-2)19(12-15)31-3/h4-13,25H,14H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 450.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).