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

C21H15N3O4S — CID 110552706

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2cccs2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C21H15N3O4S/c25-20-18(17-5-3-9-29-17)19(21(26)24(20)11-14-4-1-2-8-22-14)23-13-6-7-15-16(10-13)28-12-27-15/h1-10,23H,11-12H2
InChIKeySTTGSTQJEGCRDJ-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.26
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552706) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552706
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2cccs2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C21H15N3O4S/c25-20-18(17-5-3-9-29-17)19(21(26)24(20)11-14-4-1-2-8-22-14)23-13-6-7-15-16(10-13)28-12-27-15/h1-10,23H,11-12H2
InChIKeySTTGSTQJEGCRDJ-UHFFFAOYSA-N
XLogP3.26
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.26
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-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590682
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-(oxolan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552629
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590638
3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590701
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-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553226
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552025
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110578361
3-(1,3-benzodioxol-5-ylamino)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556705

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552706) is 3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(Nc2ccc3c(c2)OCO3)=C(c2cccs2)C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is STTGSTQJEGCRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c25-20-18(17-5-3-9-29-17)19(21(26)24(20)11-14-4-1-2-8-22-14)23-13-6-7-15-16(10-13)28-12-27-15/h1-10,23H,11-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 405.44 g/mol, XLogP of 3.26, 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-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).