2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile

C17H14N2S — CID 46228108

IUPAC2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile
SMILESCN(C)c1ccc(-c2sc3ccccc3c2C#N)cc1
InChIInChI=1S/C17H14N2S/c1-19(2)13-9-7-12(8-10-13)17-15(11-18)14-5-3-4-6-16(14)20-17/h3-10H,1-2H3
InChIKeyHRAUOOZSVGSZLK-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.51
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile

2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile (PubChem CID 46228108) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile
PubChem CID46228108
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile
SMILESCN(C)c1ccc(-c2sc3ccccc3c2C#N)cc1
InChIInChI=1S/C17H14N2S/c1-19(2)13-9-7-12(8-10-13)17-15(11-18)14-5-3-4-6-16(14)20-17/h3-10H,1-2H3
InChIKeyHRAUOOZSVGSZLK-UHFFFAOYSA-N
XLogP4.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile (CID 46228108) is 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile is CN(C)c1ccc(-c2sc3ccccc3c2C#N)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile?
The InChIKey is HRAUOOZSVGSZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c1-19(2)13-9-7-12(8-10-13)17-15(11-18)14-5-3-4-6-16(14)20-17/h3-10H,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile?
2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile has a molecular weight of 278.38 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 46228108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).