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

C20H18N2O5S — CID 110552629

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2cccs2)C(=O)N1CC1CCCO1
InChIInChI=1S/C20H18N2O5S/c23-19-17(16-4-2-8-28-16)18(20(24)22(19)10-13-3-1-7-25-13)21-12-5-6-14-15(9-12)27-11-26-14/h2,4-6,8-9,13,21H,1,3,7,10-11H2
InChIKeyWHNXLZWCPIILCS-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.85
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552629) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552629
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2cccs2)C(=O)N1CC1CCCO1
InChIInChI=1S/C20H18N2O5S/c23-19-17(16-4-2-8-28-16)18(20(24)22(19)10-13-3-1-7-25-13)21-12-5-6-14-15(9-12)27-11-26-14/h2,4-6,8-9,13,21H,1,3,7,10-11H2
InChIKeyWHNXLZWCPIILCS-UHFFFAOYSA-N
XLogP2.85
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.85
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

3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553226
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590631
3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554981
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590638
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552025
N-(1,3-benzodioxol-5-yl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4880582
(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 97037732
(5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[[(2R)-oxolan-2-yl]methyl]imidazolidine-2,4-dione
CID 8601366
1-(oxolan-2-ylmethyl)-3-(sulfanylmethyl)-6-thiophen-2-ylpyridin-2-one
CID 82516545
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
N-(1,3-benzodioxol-5-yl)-5-oxo-1-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113182791
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552572

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552629) is 3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(Nc2ccc3c(c2)OCO3)=C(c2cccs2)C(=O)N1CC1CCCO1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is WHNXLZWCPIILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-19-17(16-4-2-8-28-16)18(20(24)22(19)10-13-3-1-7-25-13)21-12-5-6-14-15(9-12)27-11-26-14/h2,4-6,8-9,13,21H,1,3,7,10-11H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 398.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).