2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile

C21H14N4O2S — CID 101379583

IUPAC2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(OC)cc(-n2c(C(C#N)=C(C#N)C#N)ccc2-c2cccs2)c1
InChIInChI=1S/C21H14N4O2S/c1-26-16-8-15(9-17(10-16)27-2)25-19(18(13-24)14(11-22)12-23)5-6-20(25)21-4-3-7-28-21/h3-10H,1-2H3
InChIKeyGTLJUSFFDSQWKE-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.55
Rot. Bonds5

About 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile

2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 101379583) has the molecular formula C21H14N4O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID101379583
Molecular FormulaC21H14N4O2S
Molecular Weight386.44 g/mol
Exact Mass386.08
IUPAC Name2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(OC)cc(-n2c(C(C#N)=C(C#N)C#N)ccc2-c2cccs2)c1
InChIInChI=1S/C21H14N4O2S/c1-26-16-8-15(9-17(10-16)27-2)25-19(18(13-24)14(11-22)12-23)5-6-20(25)21-4-3-7-28-21/h3-10H,1-2H3
InChIKeyGTLJUSFFDSQWKE-UHFFFAOYSA-N
XLogP4.55
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile (CID 101379583) is 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile is COc1cc(OC)cc(-n2c(C(C#N)=C(C#N)C#N)ccc2-c2cccs2)c1.
What is the InChIKey of 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is GTLJUSFFDSQWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S/c1-26-16-8-15(9-17(10-16)27-2)25-19(18(13-24)14(11-22)12-23)5-6-20(25)21-4-3-7-28-21/h3-10H,1-2H3.
What are the key properties of 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile?
2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 386.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 101379583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).