2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile

C22H13NOS — CID 46228232

IUPAC2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1sc2ccccc2c1C(=O)c1ccccc1
InChIInChI=1S/C22H13NOS/c23-14-16-10-4-5-11-17(16)22-20(18-12-6-7-13-19(18)25-22)21(24)15-8-2-1-3-9-15/h1-13H
InChIKeyDHHBZWVCTSDZAJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP5.67
Rot. Bonds3

About 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile

2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile (PubChem CID 46228232) has the molecular formula C22H13NOS and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile
PubChem CID46228232
Molecular FormulaC22H13NOS
Molecular Weight339.42 g/mol
Exact Mass339.07
IUPAC Name2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1sc2ccccc2c1C(=O)c1ccccc1
InChIInChI=1S/C22H13NOS/c23-14-16-10-4-5-11-17(16)22-20(18-12-6-7-13-19(18)25-22)21(24)15-8-2-1-3-9-15/h1-13H
InChIKeyDHHBZWVCTSDZAJ-UHFFFAOYSA-N
XLogP5.67
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile?
The IUPAC name of 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile (CID 46228232) is 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile.
What is the SMILES notation for 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile?
The canonical SMILES for 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile is N#Cc1ccccc1-c1sc2ccccc2c1C(=O)c1ccccc1.
What is the InChIKey of 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile?
The InChIKey is DHHBZWVCTSDZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NOS/c23-14-16-10-4-5-11-17(16)22-20(18-12-6-7-13-19(18)25-22)21(24)15-8-2-1-3-9-15/h1-13H.
What are the key properties of 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile?
2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile has a molecular weight of 339.42 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoyl-1-benzothiophen-2-yl)benzonitrile is sourced from PubChem (CID 46228232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).