1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C22H17ClN2O3S — CID 110591818

IUPAC1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2cccs2)C(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-17-7-4-3-6-16(17)24-20-19(18-8-5-13-29-18)21(26)25(22(20)27)15-11-9-14(23)10-12-15/h3-13,24H,2H2,1H3
InChIKeyFXXLPHAGTVCGLG-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.20
Rot. Bonds6

About 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591818) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591818
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2cccs2)C(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-17-7-4-3-6-16(17)24-20-19(18-8-5-13-29-18)21(26)25(22(20)27)15-11-9-14(23)10-12-15/h3-13,24H,2H2,1H3
InChIKeyFXXLPHAGTVCGLG-UHFFFAOYSA-N
XLogP5.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.20
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-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591876
3-(2-ethoxyanilino)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590395
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452
3-(4-chlorophenyl)-4-(2-ethoxyanilino)-1-phenylpyrrole-2,5-dione
CID 110599881
1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598314
3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591181
3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590368
3-(2-ethoxyanilino)-1,4-diphenylpyrrole-2,5-dione
CID 110595505
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771
1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591429
3-chloro-4-(2-ethoxyanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 1186141

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591818) is 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2cccs2)C(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is FXXLPHAGTVCGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-2-28-17-7-4-3-6-16(17)24-20-19(18-8-5-13-29-18)21(26)25(22(20)27)15-11-9-14(23)10-12-15/h3-13,24H,2H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 424.91 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).