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

C23H10BrFN4S2 — CID 101148371

IUPAC2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3cccs3)n2-c2ccc(F)cc2Br)s1
InChIInChI=1S/C23H10BrFN4S2/c24-17-10-15(25)3-4-18(17)29-19(22-2-1-9-30-22)5-6-20(29)23-8-7-21(31-23)16(13-28)14(11-26)12-27/h1-10H
InChIKeyUGCCGSATBWCORE-UHFFFAOYSA-N
MW505.40 g/mol
LogP7.16
Rot. Bonds4

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

2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 101148371) has the molecular formula C23H10BrFN4S2 and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID101148371
Molecular FormulaC23H10BrFN4S2
Molecular Weight505.40 g/mol
Exact Mass503.95
IUPAC Name2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3cccs3)n2-c2ccc(F)cc2Br)s1
InChIInChI=1S/C23H10BrFN4S2/c24-17-10-15(25)3-4-18(17)29-19(22-2-1-9-30-22)5-6-20(29)23-8-7-21(31-23)16(13-28)14(11-26)12-27/h1-10H
InChIKeyUGCCGSATBWCORE-UHFFFAOYSA-N
XLogP7.16
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 22111933
2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
CID 86088595
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-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 102332271
1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole
CID 101416590
2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 142499561
1-[5-(2-bromo-4-fluorophenyl)thiophen-2-yl]ethanone
CID 43154168
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
N-(2-bromo-4-fluorophenyl)thiophene-2-carboxamide
CID 28938543
[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 845075
2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile
CID 122449507

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 101148371) is 2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3cccs3)n2-c2ccc(F)cc2Br)s1.
What is the InChIKey of 2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is UGCCGSATBWCORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10BrFN4S2/c24-17-10-15(25)3-4-18(17)29-19(22-2-1-9-30-22)5-6-20(29)23-8-7-21(31-23)16(13-28)14(11-26)12-27/h1-10H.
What are the key properties of 2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 505.40 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 101148371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).