2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

C26H15FN4OS — CID 102462535

IUPAC2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C26H15FN4OS/c1-32-21-8-6-20(7-9-21)31-23(17-2-4-19(27)5-3-17)10-11-24(31)26-13-12-25(33-26)22(16-30)18(14-28)15-29/h2-13H,1H3
InChIKeyRFFFAHKPQYRFFX-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.34
Rot. Bonds5

About 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 102462535) has the molecular formula C26H15FN4OS and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID102462535
Molecular FormulaC26H15FN4OS
Molecular Weight450.50 g/mol
Exact Mass450.10
IUPAC Name2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C26H15FN4OS/c1-32-21-8-6-20(7-9-21)31-23(17-2-4-19(27)5-3-17)10-11-24(31)26-13-12-25(33-26)22(16-30)18(14-28)15-29/h2-13H,1H3
InChIKeyRFFFAHKPQYRFFX-UHFFFAOYSA-N
XLogP6.34
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(6-Methoxybenzo[d]thiazol-2-yl)benzonitrile
CID 25232190
2-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-methoxy-1,3-benzothiazole
CID 72190783
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-ylpyrrole
CID 2727365
1-(4-Methoxyphenyl)-5-phenyl-2,3-bis(2-thienyl)pyrrole
CID 395531
4-[3,3,4,4,5,5-Hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
CID 102050411
4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
CID 102084911
4-(3-Fluorophenyl)-2-[(3-phenoxypropyl)sulfanyl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 1821547
4-(4-Fluorophenyl)-2-(2-phenoxyethylsulfanyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 1841483
2-(4-Methoxyphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10498715
1-(3-Fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 21221485
1-(2,3-Difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile
CID 66885743
1-(3,5-Difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile
CID 66897561

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 102462535) is 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is COc1ccc(-n2c(-c3ccc(F)cc3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is RFFFAHKPQYRFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15FN4OS/c1-32-21-8-6-20(7-9-21)31-23(17-2-4-19(27)5-3-17)10-11-24(31)26-13-12-25(33-26)22(16-30)18(14-28)15-29/h2-13H,1H3.
What are the key properties of 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 450.50 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 102462535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).