5,7-dihydroxy-1-benzothiophene-6-carbonitrile

C9H5NO2S — CID 131091563

IUPAC5,7-dihydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1c(O)cc2ccsc2c1O
InChIInChI=1S/C9H5NO2S/c10-4-6-7(11)3-5-1-2-13-9(5)8(6)12/h1-3,11-12H
InChIKeyPPYIAUUEOTZNIY-UHFFFAOYSA-N
MW191.21 g/mol
LogP2.18
Rot. Bonds

About 5,7-dihydroxy-1-benzothiophene-6-carbonitrile

5,7-dihydroxy-1-benzothiophene-6-carbonitrile (PubChem CID 131091563) has the molecular formula C9H5NO2S and a molecular weight of 191.21 g/mol. Its IUPAC name is 5,7-dihydroxy-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name5,7-dihydroxy-1-benzothiophene-6-carbonitrile
PubChem CID131091563
Molecular FormulaC9H5NO2S
Molecular Weight191.21 g/mol
Exact Mass191.00
IUPAC Name5,7-dihydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1c(O)cc2ccsc2c1O
InChIInChI=1S/C9H5NO2S/c10-4-6-7(11)3-5-1-2-13-9(5)8(6)12/h1-3,11-12H
InChIKeyPPYIAUUEOTZNIY-UHFFFAOYSA-N
XLogP2.18
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-1-benzothiophene-5,7-diol
CID 131098438
4-amino-6-hydroxy-1-benzothiophene-7-carbonitrile
CID 130883199
5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile
CID 130805806
1-benzothiophene-6,7-diol
CID 57172038
5-chloro-6-fluoro-1-benzothiophene-7-carbonitrile
CID 130884091
7-amino-5-bromo-1-benzothiophene-6-carbonitrile
CID 131053444
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
5-fluoro-6-sulfanyl-1-benzothiophen-7-ol
CID 131196097
6,7-difluoro-1-benzothiophene-5-carbonitrile
CID 131219396
5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
CID 130805364
5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile
CID 131076564
6-(bromomethyl)-5-fluoro-1-benzothiophen-7-ol
CID 130878622

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-1-benzothiophene-6-carbonitrile?
The IUPAC name of 5,7-dihydroxy-1-benzothiophene-6-carbonitrile (CID 131091563) is 5,7-dihydroxy-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 5,7-dihydroxy-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 5,7-dihydroxy-1-benzothiophene-6-carbonitrile is N#Cc1c(O)cc2ccsc2c1O.
What is the InChIKey of 5,7-dihydroxy-1-benzothiophene-6-carbonitrile?
The InChIKey is PPYIAUUEOTZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2S/c10-4-6-7(11)3-5-1-2-13-9(5)8(6)12/h1-3,11-12H.
What are the key properties of 5,7-dihydroxy-1-benzothiophene-6-carbonitrile?
5,7-dihydroxy-1-benzothiophene-6-carbonitrile has a molecular weight of 191.21 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 131091563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).