4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile

C21H13NOS — CID 122222258

IUPAC4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(O)c2cc(-c3ccccc3)sc12
InChIInChI=1S/C21H13NOS/c22-13-18-16(14-7-3-1-4-8-14)11-19(23)17-12-20(24-21(17)18)15-9-5-2-6-10-15/h1-12,23H
InChIKeyLRGXRGONFLWFAF-UHFFFAOYSA-N
MW327.41 g/mol
LogP5.81
Rot. Bonds2

About 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile

4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile (PubChem CID 122222258) has the molecular formula C21H13NOS and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile
PubChem CID122222258
Molecular FormulaC21H13NOS
Molecular Weight327.41 g/mol
Exact Mass327.07
IUPAC Name4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(O)c2cc(-c3ccccc3)sc12
InChIInChI=1S/C21H13NOS/c22-13-18-16(14-7-3-1-4-8-14)11-19(23)17-12-20(24-21(17)18)15-9-5-2-6-10-15/h1-12,23H
InChIKeyLRGXRGONFLWFAF-UHFFFAOYSA-N
XLogP5.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.41
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile (CID 122222258) is 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile is N#Cc1c(-c2ccccc2)cc(O)c2cc(-c3ccccc3)sc12.
What is the InChIKey of 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile?
The InChIKey is LRGXRGONFLWFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NOS/c22-13-18-16(14-7-3-1-4-8-14)11-19(23)17-12-20(24-21(17)18)15-9-5-2-6-10-15/h1-12,23H.
What are the key properties of 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile?
4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile has a molecular weight of 327.41 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,6-diphenyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 122222258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).