3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile

C12H8N2S — CID 2826065

IUPAC3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cccnc1)c1cccs1
InChIInChI=1S/C12H8N2S/c13-8-11(12-4-2-6-15-12)7-10-3-1-5-14-9-10/h1-7,9H
InChIKeyDGMSKRCMDSDQKR-UHFFFAOYSA-N
MW212.28 g/mol
LogP3.21
Rot. Bonds2

About 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile

3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 2826065) has the molecular formula C12H8N2S and a molecular weight of 212.28 g/mol. Its IUPAC name is 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile
PubChem CID2826065
Molecular FormulaC12H8N2S
Molecular Weight212.28 g/mol
Exact Mass212.04
IUPAC Name3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cccnc1)c1cccs1
InChIInChI=1S/C12H8N2S/c13-8-11(12-4-2-6-15-12)7-10-3-1-5-14-9-10/h1-7,9H
InChIKeyDGMSKRCMDSDQKR-UHFFFAOYSA-N
XLogP3.21
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile (CID 2826065) is 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile is N#CC(=Cc1cccnc1)c1cccs1.
What is the InChIKey of 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is DGMSKRCMDSDQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S/c13-8-11(12-4-2-6-15-12)7-10-3-1-5-14-9-10/h1-7,9H.
What are the key properties of 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile?
3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 212.28 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 2826065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).