3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H16N2O4S — CID 110554981

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C22H16N2O4S/c1-13-4-7-15(8-5-13)24-21(25)19(18-3-2-10-29-18)20(22(24)26)23-14-6-9-16-17(11-14)28-12-27-16/h2-11,23H,12H2,1H3
InChIKeyWJSIEKXPXRKIOU-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.18
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554981) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554981
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C22H16N2O4S/c1-13-4-7-15(8-5-13)24-21(25)19(18-3-2-10-29-18)20(22(24)26)23-14-6-9-16-17(11-14)28-12-27-16/h2-11,23H,12H2,1H3
InChIKeyWJSIEKXPXRKIOU-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.18
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

3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552025
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979
3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553226
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110550191
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549729
3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561275
3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552629
3-anilino-1-(3,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591370

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554981) is 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is WJSIEKXPXRKIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-13-4-7-15(8-5-13)24-21(25)19(18-3-2-10-29-18)20(22(24)26)23-14-6-9-16-17(11-14)28-12-27-16/h2-11,23H,12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 404.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).