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

C22H19N3O2S — CID 110590701

IUPAC3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3cccs3)C(=O)N(Cc3ccccn3)C2=O)c1C
InChIInChI=1S/C22H19N3O2S/c1-14-7-5-9-17(15(14)2)24-20-19(18-10-6-12-28-18)21(26)25(22(20)27)13-16-8-3-4-11-23-16/h3-12,24H,13H2,1-2H3
InChIKeyFHXDUBPZJJESMU-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.15
Rot. Bonds5

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

3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590701) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590701
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3cccs3)C(=O)N(Cc3ccccn3)C2=O)c1C
InChIInChI=1S/C22H19N3O2S/c1-14-7-5-9-17(15(14)2)24-20-19(18-10-6-12-28-18)21(26)25(22(20)27)13-16-8-3-4-11-23-16/h3-12,24H,13H2,1-2H3
InChIKeyFHXDUBPZJJESMU-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-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590575
3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590682
3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110594381
3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552706
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110599148
1-(3,4-dichlorophenyl)-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591751
3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590935
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591952
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587722
3-(2,3-dimethylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594736

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590701) is 3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cccc(NC2=C(c3cccs3)C(=O)N(Cc3ccccn3)C2=O)c1C.
What is the InChIKey of 3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is FHXDUBPZJJESMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14-7-5-9-17(15(14)2)24-20-19(18-10-6-12-28-18)21(26)25(22(20)27)13-16-8-3-4-11-23-16/h3-12,24H,13H2,1-2H3.
What are the key properties of 3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(2,3-dimethylanilino)-1-(pyridin-2-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-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).