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

C19H9FN4S — CID 86088595

IUPAC2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(-c2cccs2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H9FN4S/c20-14-3-5-15(6-4-14)24-17(16(12-23)13(10-21)11-22)7-8-18(24)19-2-1-9-25-19/h1-9H
InChIKeyKRTJMFHRATXWBD-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.67
Rot. Bonds3

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

2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 86088595) has the molecular formula C19H9FN4S and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID86088595
Molecular FormulaC19H9FN4S
Molecular Weight344.37 g/mol
Exact Mass344.05
IUPAC Name2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(-c2cccs2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H9FN4S/c20-14-3-5-15(6-4-14)24-17(16(12-23)13(10-21)11-22)7-8-18(24)19-2-1-9-25-19/h1-9H
InChIKeyKRTJMFHRATXWBD-UHFFFAOYSA-N
XLogP4.67
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 101180221
2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 101148371
2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 22111933
1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole
CID 101416590
2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 12040407
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 2082605
(E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene
CID 177499727
[1-(4-fluorophenyl)-5-thiophen-2-ylpyrazol-3-yl]methanamine
CID 82072979
3-chloro-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583072
ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 169498735
2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 855786
1-[2,6-di(propan-2-yl)phenyl]-2,5-dithiophen-2-ylpyrrole
CID 102441175

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile (CID 86088595) is 2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(-c2cccs2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is KRTJMFHRATXWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9FN4S/c20-14-3-5-15(6-4-14)24-17(16(12-23)13(10-21)11-22)7-8-18(24)19-2-1-9-25-19/h1-9H.
What are the key properties of 2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile?
2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 344.37 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 86088595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).