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

C16H11NS — CID 139640902

IUPAC3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
SMILESCc1ccc(-c2c(C#N)sc3ccccc23)cc1
InChIInChI=1S/C16H11NS/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-14(13)18-15(16)10-17/h2-9H,1H3
InChIKeyPUDDLJDIYXGNBT-UHFFFAOYSA-N
MW249.34 g/mol
LogP4.75
Rot. Bonds1

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

3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile (PubChem CID 139640902) has the molecular formula C16H11NS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
PubChem CID139640902
Molecular FormulaC16H11NS
Molecular Weight249.34 g/mol
Exact Mass249.06
IUPAC Name3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
SMILESCc1ccc(-c2c(C#N)sc3ccccc23)cc1
InChIInChI=1S/C16H11NS/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-14(13)18-15(16)10-17/h2-9H,1H3
InChIKeyPUDDLJDIYXGNBT-UHFFFAOYSA-N
XLogP4.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile
CID 18946734
2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene
CID 166447525
3-amino-1-benzothiophene-2-carbonitrile
CID 821951
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
3-propan-2-yloxy-1-benzothiophene-2-carbonitrile
CID 56976566
9,10-bis(4-methylphenyl)anthracene;methane
CID 162058146
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene
CID 19789672
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
5-methyl-2-(3-methyl-1-benzothiophen-2-yl)-3-(4-methylphenyl)-1H-indole
CID 176907994
3-amino-6-methyl-1-benzothiophene-2-carbonitrile
CID 130969369
5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile
CID 131986399

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile (CID 139640902) is 3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile is Cc1ccc(-c2c(C#N)sc3ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile?
The InChIKey is PUDDLJDIYXGNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NS/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-14(13)18-15(16)10-17/h2-9H,1H3.
What are the key properties of 3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile?
3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile has a molecular weight of 249.34 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 139640902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).