1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C23H19ClN2O4S — CID 110591539

IUPAC1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3cccs3)C(=O)N(c3cc(Cl)ccc3C)C2=O)c1
InChIInChI=1S/C23H19ClN2O4S/c1-13-6-7-14(24)11-17(13)26-22(27)20(19-5-4-10-31-19)21(23(26)28)25-16-12-15(29-2)8-9-18(16)30-3/h4-12,25H,1-3H3
InChIKeyRMANXSODMAATBF-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.12
Rot. Bonds6

About 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591539) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591539
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3cccs3)C(=O)N(c3cc(Cl)ccc3C)C2=O)c1
InChIInChI=1S/C23H19ClN2O4S/c1-13-6-7-14(24)11-17(13)26-22(27)20(19-5-4-10-31-19)21(23(26)28)25-16-12-15(29-2)8-9-18(16)30-3/h4-12,25H,1-3H3
InChIKeyRMANXSODMAATBF-UHFFFAOYSA-N
XLogP5.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591613
3-(5-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592043
3-(2,5-dimethoxyanilino)-1-(2-propan-2-yloxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592027
3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591702
3-(2,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591393
3-(2,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591325
3-(3,5-dimethoxyanilino)-1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591598
1-(5-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591528
1-(5-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591540
3-(2,5-dimethoxyanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590913
1-(2,5-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591599
3-(2,5-dimethoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593456

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591539) is 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(OC)c(NC2=C(c3cccs3)C(=O)N(c3cc(Cl)ccc3C)C2=O)c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is RMANXSODMAATBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-13-6-7-14(24)11-17(13)26-22(27)20(19-5-4-10-31-19)21(23(26)28)25-16-12-15(29-2)8-9-18(16)30-3/h4-12,25H,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 454.94 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).