1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C25H23ClN2O3S — CID 110591877

IUPAC1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1Cl
InChIInChI=1S/C25H23ClN2O3S/c1-25(2,3)15-7-10-17(11-8-15)28-23(29)21(20-6-5-13-32-20)22(24(28)30)27-16-9-12-19(31-4)18(26)14-16/h5-14,27H,1-4H3
InChIKeyRVSMUNKABGWHAL-UHFFFAOYSA-N
MW466.99 g/mol
LogP6.10
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591877) has the molecular formula C25H23ClN2O3S and a molecular weight of 466.99 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591877
Molecular FormulaC25H23ClN2O3S
Molecular Weight466.99 g/mol
Exact Mass466.11
IUPAC Name1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1Cl
InChIInChI=1S/C25H23ClN2O3S/c1-25(2,3)15-7-10-17(11-8-15)28-23(29)21(20-6-5-13-32-20)22(24(28)30)27-16-9-12-19(31-4)18(26)14-16/h5-14,27H,1-4H3
InChIKeyRVSMUNKABGWHAL-UHFFFAOYSA-N
XLogP6.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 56.10
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

4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592291
1-(3-chloro-4-methoxyphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591445
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591459
1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487
1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591876
3-(3-chloro-4-methoxyanilino)-1-(4-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598315
3-(5-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592043
1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591478
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
3-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592254
1-(3-chloro-4-methylphenyl)-3-(3,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592144
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591877) is 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1Cl.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is RVSMUNKABGWHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3S/c1-25(2,3)15-7-10-17(11-8-15)28-23(29)21(20-6-5-13-32-20)22(24(28)30)27-16-9-12-19(31-4)18(26)14-16/h5-14,27H,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 466.99 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).