3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione

C23H19ClN2O2S — CID 110590502

IUPAC3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2cccs2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C23H19ClN2O2S/c1-15-9-10-17(24)14-18(15)25-21-20(19-8-5-13-29-19)22(27)26(23(21)28)12-11-16-6-3-2-4-7-16/h2-10,13-14,25H,11-12H2,1H3
InChIKeySFVAOHJXXNIZOS-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.14
Rot. Bonds6

About 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590502) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590502
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2cccs2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C23H19ClN2O2S/c1-15-9-10-17(24)14-18(15)25-21-20(19-8-5-13-29-19)22(27)26(23(21)28)12-11-16-6-3-2-4-7-16/h2-10,13-14,25H,11-12H2,1H3
InChIKeySFVAOHJXXNIZOS-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.14
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-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590910
1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590449
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452
1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590447
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594593
3-(5-chloro-2-methylanilino)-1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585934
3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591702
1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592412
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590575
3-(5-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592043

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590502) is 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(Cl)cc1NC1=C(c2cccs2)C(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SFVAOHJXXNIZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-15-9-10-17(24)14-18(15)25-21-20(19-8-5-13-29-19)22(27)26(23(21)28)12-11-16-6-3-2-4-7-16/h2-10,13-14,25H,11-12H2,1H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 422.94 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).