2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile

C13H9N3S — CID 116834644

IUPAC2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile
SMILESN#CC(c1ncc[nH]1)c1csc2ccccc12
InChIInChI=1S/C13H9N3S/c14-7-10(13-15-5-6-16-13)11-8-17-12-4-2-1-3-9(11)12/h1-6,8,10H,(H,15,16)
InChIKeyXYVCOPZFNKXEPU-UHFFFAOYSA-N
MW239.30 g/mol
LogP3.28
Rot. Bonds2

About 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile

2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile (PubChem CID 116834644) has the molecular formula C13H9N3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile
PubChem CID116834644
Molecular FormulaC13H9N3S
Molecular Weight239.30 g/mol
Exact Mass239.05
IUPAC Name2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile
SMILESN#CC(c1ncc[nH]1)c1csc2ccccc12
InChIInChI=1S/C13H9N3S/c14-7-10(13-15-5-6-16-13)11-8-17-12-4-2-1-3-9(11)12/h1-6,8,10H,(H,15,16)
InChIKeyXYVCOPZFNKXEPU-UHFFFAOYSA-N
XLogP3.28
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile (CID 116834644) is 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile is N#CC(c1ncc[nH]1)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile?
The InChIKey is XYVCOPZFNKXEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S/c14-7-10(13-15-5-6-16-13)11-8-17-12-4-2-1-3-9(11)12/h1-6,8,10H,(H,15,16).
What are the key properties of 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile?
2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile has a molecular weight of 239.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile is sourced from PubChem (CID 116834644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).