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

C23H24N2O4S — CID 110553226

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2cccs2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C23H24N2O4S/c26-22-20(19-9-6-12-30-19)21(24-15-10-11-17-18(13-15)29-14-28-17)23(27)25(22)16-7-4-2-1-3-5-8-16/h6,9-13,16,24H,1-5,7-8,14H2
InChIKeyVDPHRZCMOFLBEE-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.78
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553226) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553226
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2cccs2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C23H24N2O4S/c26-22-20(19-9-6-12-30-19)21(24-15-10-11-17-18(13-15)29-14-28-17)23(27)25(22)16-7-4-2-1-3-5-8-16/h6,9-13,16,24H,1-5,7-8,14H2
InChIKeyVDPHRZCMOFLBEE-UHFFFAOYSA-N
XLogP4.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.78
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-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552629
3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541506
3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554981
3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110564292
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-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552706
3-chloro-1-cyclohexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583044
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590631
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
CID 7456103
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590638
1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553211
1-cycloheptyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553176

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553226) is 3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(Nc2ccc3c(c2)OCO3)=C(c2cccs2)C(=O)N1C1CCCCCCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is VDPHRZCMOFLBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c26-22-20(19-9-6-12-30-19)21(24-15-10-11-17-18(13-15)29-14-28-17)23(27)25(22)16-7-4-2-1-3-5-8-16/h6,9-13,16,24H,1-5,7-8,14H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 424.52 g/mol, XLogP of 4.78, 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-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).