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

C24H14N4OS2 — CID 101180221

IUPAC2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C24H14N4OS2/c1-29-18-6-4-17(5-7-18)28-20(23-3-2-12-30-23)8-9-21(28)24-11-10-22(31-24)19(15-27)16(13-25)14-26/h2-12H,1H3
InChIKeyJFWIKJTZENAVOL-UHFFFAOYSA-N
MW438.54 g/mol
LogP6.27
Rot. Bonds5

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

2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 101180221) has the molecular formula C24H14N4OS2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID101180221
Molecular FormulaC24H14N4OS2
Molecular Weight438.54 g/mol
Exact Mass438.06
IUPAC Name2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C24H14N4OS2/c1-29-18-6-4-17(5-7-18)28-20(23-3-2-12-30-23)8-9-21(28)24-11-10-22(31-24)19(15-27)16(13-25)14-26/h2-12H,1H3
InChIKeyJFWIKJTZENAVOL-UHFFFAOYSA-N
XLogP6.27
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 22111933
2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 101148371
2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
CID 86088595
(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365232
[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrazol-3-yl]methanamine
CID 82072981
2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 132543251
2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 142499561
(4-methoxyphenyl)-[5-(5-thiophen-2-ylthiophen-2-yl)pyrazol-1-yl]methanone
CID 2739870
[1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrazol-3-yl]methanol
CID 66709516
2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708311
2-[3-(4-methoxyphenyl)-5-(5-thiophen-2-ylthiophen-2-yl)phenyl]-5-thiophen-2-ylthiophene
CID 25194683
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dithiophen-2-ylpyrrole
CID 122202184

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 101180221) is 2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is COc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is JFWIKJTZENAVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4OS2/c1-29-18-6-4-17(5-7-18)28-20(23-3-2-12-30-23)8-9-21(28)24-11-10-22(31-24)19(15-27)16(13-25)14-26/h2-12H,1H3.
What are the key properties of 2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 438.54 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 101180221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).