1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C23H18N2O5S — CID 110590638

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C23H18N2O5S/c1-28-16-7-5-15(6-8-16)24-21-20(19-3-2-10-31-19)22(26)25(23(21)27)12-14-4-9-17-18(11-14)30-13-29-17/h2-11,24H,12-13H2,1H3
InChIKeyJUZUIALRAHINNB-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.88
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590638) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590638
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C23H18N2O5S/c1-28-16-7-5-15(6-8-16)24-21-20(19-3-2-10-31-19)22(26)25(23(21)27)12-14-4-9-17-18(11-14)30-13-29-17/h2-11,24H,12-13H2,1H3
InChIKeyJUZUIALRAHINNB-UHFFFAOYSA-N
XLogP3.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.88
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-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590631
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594328
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552025
3-(4-methoxyanilino)-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590808
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591258
3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552706
1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591268
3-(1,3-benzodioxol-5-ylamino)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556705
3-(4-ethoxyanilino)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590622
3-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590735
3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552629
1-benzyl-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590782

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590638) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is JUZUIALRAHINNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-28-16-7-5-15(6-8-16)24-21-20(19-3-2-10-31-19)22(26)25(23(21)27)12-14-4-9-17-18(11-14)30-13-29-17/h2-11,24H,12-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 434.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).