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

C22H18N2O4S — CID 110591778

IUPAC3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3cccs3)C(=O)N(c3ccccc3)C2=O)cc(OC)c1
InChIInChI=1S/C22H18N2O4S/c1-27-16-11-14(12-17(13-16)28-2)23-20-19(18-9-6-10-29-18)21(25)24(22(20)26)15-7-4-3-5-8-15/h3-13,23H,1-2H3
InChIKeySKCCPEKKDADDQQ-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.16
Rot. Bonds6

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

3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591778) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591778
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3cccs3)C(=O)N(c3ccccc3)C2=O)cc(OC)c1
InChIInChI=1S/C22H18N2O4S/c1-27-16-11-14(12-17(13-16)28-2)23-20-19(18-9-6-10-29-18)21(25)24(22(20)26)15-7-4-3-5-8-15/h3-13,23H,1-2H3
InChIKeySKCCPEKKDADDQQ-UHFFFAOYSA-N
XLogP4.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.16
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

3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591306
1-(3-chloro-4-methylphenyl)-3-(3,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592144
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
3-(3,5-dimethoxyanilino)-1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591598
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590324
1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591478
3-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592254
1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552025
4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592279
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 3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591778) is 3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione is COc1cc(NC2=C(c3cccs3)C(=O)N(c3ccccc3)C2=O)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SKCCPEKKDADDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-27-16-11-14(12-17(13-16)28-2)23-20-19(18-9-6-10-29-18)21(25)24(22(20)26)15-7-4-3-5-8-15/h3-13,23H,1-2H3.
What are the key properties of 3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 406.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).