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

C24H22N2O5S — CID 110590324

IUPAC1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3cc(OC)cc(OC)c3)C2=O)cc1
InChIInChI=1S/C24H22N2O5S/c1-4-31-17-9-7-15(8-10-17)25-22-21(20-6-5-11-32-20)23(27)26(24(22)28)16-12-18(29-2)14-19(13-16)30-3/h5-14,25H,4H2,1-3H3
InChIKeyKVPCRKVWCMIPLT-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.56
Rot. Bonds8

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

1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590324) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590324
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3cc(OC)cc(OC)c3)C2=O)cc1
InChIInChI=1S/C24H22N2O5S/c1-4-31-17-9-7-15(8-10-17)25-22-21(20-6-5-11-32-20)23(27)26(24(22)28)16-12-18(29-2)14-19(13-16)30-3/h5-14,25H,4H2,1-3H3
InChIKeyKVPCRKVWCMIPLT-UHFFFAOYSA-N
XLogP4.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
3-(4-ethoxyanilino)-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592222
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771
1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591681
3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591778
3-(4-ethoxyanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590870
3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592009
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552025
1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591418
1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590435

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590324) is 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3cc(OC)cc(OC)c3)C2=O)cc1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is KVPCRKVWCMIPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-4-31-17-9-7-15(8-10-17)25-22-21(20-6-5-11-32-20)23(27)26(24(22)28)16-12-18(29-2)14-19(13-16)30-3/h5-14,25H,4H2,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 450.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).