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

C24H14N4S2 — CID 101028646

IUPAC2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C24H14N4S2/c1-16-4-6-18(7-5-16)28-20(23-3-2-12-29-23)8-9-21(28)24-11-10-22(30-24)19(15-27)17(13-25)14-26/h2-12H,1H3
InChIKeyCNHXUMDTVGBHLT-UHFFFAOYSA-N
MW422.54 g/mol
LogP6.57
Rot. Bonds4

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

2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 101028646) has the molecular formula C24H14N4S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID101028646
Molecular FormulaC24H14N4S2
Molecular Weight422.54 g/mol
Exact Mass422.07
IUPAC Name2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C24H14N4S2/c1-16-4-6-18(7-5-16)28-20(23-3-2-12-29-23)8-9-21(28)24-11-10-22(30-24)19(15-27)17(13-25)14-26/h2-12H,1H3
InChIKeyCNHXUMDTVGBHLT-UHFFFAOYSA-N
XLogP6.57
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 56.57
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 101028646) is 2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is Cc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is CNHXUMDTVGBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4S2/c1-16-4-6-18(7-5-16)28-20(23-3-2-12-29-23)8-9-21(28)24-11-10-22(30-24)19(15-27)17(13-25)14-26/h2-12H,1H3.
What are the key properties of 2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 422.54 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 101028646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).