1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C23H19ClN2O2S — CID 110590575

IUPAC1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3cccs3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C23H19ClN2O2S/c1-14-5-3-6-18(15(14)2)25-21-20(19-7-4-12-29-19)22(27)26(23(21)28)13-16-8-10-17(24)11-9-16/h3-12,25H,13H2,1-2H3
InChIKeyRMVPMSJOMQYTJQ-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.41
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590575) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590575
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3cccs3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C23H19ClN2O2S/c1-14-5-3-6-18(15(14)2)25-21-20(19-7-4-12-29-19)22(27)26(23(21)28)13-16-8-10-17(24)11-9-16/h3-12,25H,13H2,1-2H3
InChIKeyRMVPMSJOMQYTJQ-UHFFFAOYSA-N
XLogP5.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590701
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599182
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
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590910
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590449
3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590502
1-benzyl-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590782
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599430

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590575) is 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cccc(NC2=C(c3cccs3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is RMVPMSJOMQYTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-14-5-3-6-18(15(14)2)25-21-20(19-7-4-12-29-19)22(27)26(23(21)28)13-16-8-10-17(24)11-9-16/h3-12,25H,13H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 422.94 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).