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

C22H14ClN3O3S — CID 110592291

IUPAC4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
SMILESCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1Cl
InChIInChI=1S/C22H14ClN3O3S/c1-29-17-9-6-14(11-16(17)23)25-20-19(18-3-2-10-30-18)21(27)26(22(20)28)15-7-4-13(12-24)5-8-15/h2-11,25H,1H3
InChIKeyCIOBQKCZNXAUSF-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.68
Rot. Bonds5

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

4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile (PubChem CID 110592291) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
PubChem CID110592291
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC Name4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
SMILESCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1Cl
InChIInChI=1S/C22H14ClN3O3S/c1-29-17-9-6-14(11-16(17)23)25-20-19(18-3-2-10-30-18)21(27)26(22(20)28)15-7-4-13(12-24)5-8-15/h2-11,25H,1H3
InChIKeyCIOBQKCZNXAUSF-UHFFFAOYSA-N
XLogP4.68
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.68
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-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591877
4-[3-(3-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592279
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile (CID 110592291) is 4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile is COc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1Cl.
What is the InChIKey of 4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile?
The InChIKey is CIOBQKCZNXAUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c1-29-17-9-6-14(11-16(17)23)25-20-19(18-3-2-10-30-18)21(27)26(22(20)28)15-7-4-13(12-24)5-8-15/h2-11,25H,1H3.
What are the key properties of 4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile?
4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile has a molecular weight of 435.89 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-methoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110592291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).