1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

C24H22ClN3O2S — CID 110590447

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3cccs3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-27(2)19-11-9-18(10-12-19)26-22-21(20-4-3-15-31-20)23(29)28(24(22)30)14-13-16-5-7-17(25)8-6-16/h3-12,15,26H,13-14H2,1-2H3
InChIKeyFKUCVXRTYZCNTJ-UHFFFAOYSA-N
MW451.98 g/mol
LogP4.90
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590447) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590447
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3cccs3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-27(2)19-11-9-18(10-12-19)26-22-21(20-4-3-15-31-20)23(29)28(24(22)30)14-13-16-5-7-17(25)8-6-16/h3-12,15,26H,13-14H2,1-2H3
InChIKeyFKUCVXRTYZCNTJ-UHFFFAOYSA-N
XLogP4.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590447) is 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is CN(C)c1ccc(NC2=C(c3cccs3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is FKUCVXRTYZCNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-27(2)19-11-9-18(10-12-19)26-22-21(20-4-3-15-31-20)23(29)28(24(22)30)14-13-16-5-7-17(25)8-6-16/h3-12,15,26H,13-14H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 451.98 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).