4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile

C22H15N3O3S — CID 110592279

IUPAC4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
SMILESCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C#N)cc3)C2=O)c1
InChIInChI=1S/C22H15N3O3S/c1-28-17-5-2-4-15(12-17)24-20-19(18-6-3-11-29-18)21(26)25(22(20)27)16-9-7-14(13-23)8-10-16/h2-12,24H,1H3
InChIKeyBHQKRDPBNLHZQT-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.02
Rot. Bonds5

About 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile

4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile (PubChem CID 110592279) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
PubChem CID110592279
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
SMILESCOc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C#N)cc3)C2=O)c1
InChIInChI=1S/C22H15N3O3S/c1-28-17-5-2-4-15(12-17)24-20-19(18-6-3-11-29-18)21(26)25(22(20)27)16-9-7-14(13-23)8-10-16/h2-12,24H,1H3
InChIKeyBHQKRDPBNLHZQT-UHFFFAOYSA-N
XLogP4.02
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.02
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-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
4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592291
1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591478
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
1-[4-(diethylamino)phenyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590404
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-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591778
1-(2,5-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591599
1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591917
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile (CID 110592279) is 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile is COc1cccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C#N)cc3)C2=O)c1.
What is the InChIKey of 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile?
The InChIKey is BHQKRDPBNLHZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S/c1-28-17-5-2-4-15(12-17)24-20-19(18-6-3-11-29-18)21(26)25(22(20)27)16-9-7-14(13-23)8-10-16/h2-12,24H,1H3.
What are the key properties of 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile?
4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile has a molecular weight of 401.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110592279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).