3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile

C16H10N2O3S — CID 2739573

IUPAC3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#CC(=Cc1cc2ccccc2o1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C16H10N2O3S/c17-11-14(22(19,20)16-7-3-4-8-18-16)10-13-9-12-5-1-2-6-15(12)21-13/h1-10H
InChIKeyBAFOSINEXFQCIY-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.17
Rot. Bonds3

About 3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile

3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 2739573) has the molecular formula C16H10N2O3S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID2739573
Molecular FormulaC16H10N2O3S
Molecular Weight310.33 g/mol
Exact Mass310.04
IUPAC Name3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#CC(=Cc1cc2ccccc2o1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C16H10N2O3S/c17-11-14(22(19,20)16-7-3-4-8-18-16)10-13-9-12-5-1-2-6-15(12)21-13/h1-10H
InChIKeyBAFOSINEXFQCIY-UHFFFAOYSA-N
XLogP3.17
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of 3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 2739573) is 3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile is N#CC(=Cc1cc2ccccc2o1)S(=O)(=O)c1ccccn1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is BAFOSINEXFQCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3S/c17-11-14(22(19,20)16-7-3-4-8-18-16)10-13-9-12-5-1-2-6-15(12)21-13/h1-10H.
What are the key properties of 3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 310.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 2739573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).