4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile

C19H11NO2S — CID 127029222

IUPAC4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIInChI=1S/C19H11NO2S/c20-10-12-1-3-13(4-2-12)17-7-8-18(23-17)14-5-6-16-15(9-14)11-22-19(16)21/h1-9H,11H2
InChIKeyVTMALTUEKXJTDH-UHFFFAOYSA-N
MW317.37 g/mol
LogP4.62
Rot. Bonds2

About 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile

4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile (PubChem CID 127029222) has the molecular formula C19H11NO2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile
PubChem CID127029222
Molecular FormulaC19H11NO2S
Molecular Weight317.37 g/mol
Exact Mass317.05
IUPAC Name4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIInChI=1S/C19H11NO2S/c20-10-12-1-3-13(4-2-12)17-7-8-18(23-17)14-5-6-16-15(9-14)11-22-19(16)21/h1-9H,11H2
InChIKeyVTMALTUEKXJTDH-UHFFFAOYSA-N
XLogP4.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile (CID 127029222) is 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1.
What is the InChIKey of 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile?
The InChIKey is VTMALTUEKXJTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO2S/c20-10-12-1-3-13(4-2-12)17-7-8-18(23-17)14-5-6-16-15(9-14)11-22-19(16)21/h1-9H,11H2.
What are the key properties of 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile?
4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile has a molecular weight of 317.37 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzonitrile is sourced from PubChem (CID 127029222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).