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

C22H19N3O2S — CID 110590752

IUPAC3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccncc3)C2=O)cc1C
InChIInChI=1S/C22H19N3O2S/c1-14-5-6-17(12-15(14)2)24-20-19(18-4-3-11-28-18)21(26)25(22(20)27)13-16-7-9-23-10-8-16/h3-12,24H,13H2,1-2H3
InChIKeyDBZOTJRALLQFSD-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.15
Rot. Bonds5

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

3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590752) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590752
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccncc3)C2=O)cc1C
InChIInChI=1S/C22H19N3O2S/c1-14-5-6-17(12-15(14)2)24-20-19(18-4-3-11-28-18)21(26)25(22(20)27)13-16-7-9-23-10-8-16/h3-12,24H,13H2,1-2H3
InChIKeyDBZOTJRALLQFSD-UHFFFAOYSA-N
XLogP4.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
1-[(3,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591268
1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110552783
3-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590735
3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590755
3-[4-(diethylamino)anilino]-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590741
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586197
1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110590733
3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590867
1-benzyl-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590782
1-(pyridin-3-ylmethyl)-3-thiophen-2-yl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110552745

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590752) is 3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccncc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is DBZOTJRALLQFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14-5-6-17(12-15(14)2)24-20-19(18-4-3-11-28-18)21(26)25(22(20)27)13-16-7-9-23-10-8-16/h3-12,24H,13H2,1-2H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 389.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).