2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile

C16H11NOS — CID 11184671

IUPAC2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(-c2sc3ccccc3c2C#N)cc1
InChIInChI=1S/C16H11NOS/c1-18-12-8-6-11(7-9-12)16-14(10-17)13-4-2-3-5-15(13)19-16/h2-9H,1H3
InChIKeyHPHLIFFIIPKICM-UHFFFAOYSA-N
MW265.34 g/mol
LogP4.45
Rot. Bonds2

About 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile

2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile (PubChem CID 11184671) has the molecular formula C16H11NOS and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile
PubChem CID11184671
Molecular FormulaC16H11NOS
Molecular Weight265.34 g/mol
Exact Mass265.06
IUPAC Name2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(-c2sc3ccccc3c2C#N)cc1
InChIInChI=1S/C16H11NOS/c1-18-12-8-6-11(7-9-12)16-14(10-17)13-4-2-3-5-15(13)19-16/h2-9H,1H3
InChIKeyHPHLIFFIIPKICM-UHFFFAOYSA-N
XLogP4.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile (CID 11184671) is 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile is COc1ccc(-c2sc3ccccc3c2C#N)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile?
The InChIKey is HPHLIFFIIPKICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NOS/c1-18-12-8-6-11(7-9-12)16-14(10-17)13-4-2-3-5-15(13)19-16/h2-9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile?
2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile has a molecular weight of 265.34 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 11184671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).