4,5-dihydroxy-1-benzothiophene-2-carbonitrile

C9H5NO2S — CID 130785844

IUPAC4,5-dihydroxy-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(O)c(O)ccc2s1
InChIInChI=1S/C9H5NO2S/c10-4-5-3-6-8(13-5)2-1-7(11)9(6)12/h1-3,11-12H
InChIKeyTXLKNQWWSXRPET-UHFFFAOYSA-N
MW191.21 g/mol
LogP2.18
Rot. Bonds

About 4,5-dihydroxy-1-benzothiophene-2-carbonitrile

4,5-dihydroxy-1-benzothiophene-2-carbonitrile (PubChem CID 130785844) has the molecular formula C9H5NO2S and a molecular weight of 191.21 g/mol. Its IUPAC name is 4,5-dihydroxy-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-1-benzothiophene-2-carbonitrile
PubChem CID130785844
Molecular FormulaC9H5NO2S
Molecular Weight191.21 g/mol
Exact Mass191.00
IUPAC Name4,5-dihydroxy-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(O)c(O)ccc2s1
InChIInChI=1S/C9H5NO2S/c10-4-5-3-6-8(13-5)2-1-7(11)9(6)12/h1-3,11-12H
InChIKeyTXLKNQWWSXRPET-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6,7-dihydroxy-1-benzothiophene-2-carbonitrile
CID 131138269
thieno[3,2-e][1]benzothiole-2-carbonitrile
CID 102479264
4-bromo-1-benzothiophene-2-carbonitrile
CID 56773829
5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 131033966
3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
CID 130788530
4-iodothieno[2,3-c]pyridine-2-carbonitrile
CID 142031513
5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile
CID 131096686
5-tert-butyl-1-benzothiophene-2-carbonitrile
CID 84740110
4-fluoro-6-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130971782
4-bromothieno[2,3-c]pyridine-2-carbonitrile
CID 53440033
2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile
CID 130985297
4-fluoro-2-hydroxy-1-benzothiophene-5-carbonitrile
CID 131030895

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-1-benzothiophene-2-carbonitrile?
The IUPAC name of 4,5-dihydroxy-1-benzothiophene-2-carbonitrile (CID 130785844) is 4,5-dihydroxy-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 4,5-dihydroxy-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 4,5-dihydroxy-1-benzothiophene-2-carbonitrile is N#Cc1cc2c(O)c(O)ccc2s1.
What is the InChIKey of 4,5-dihydroxy-1-benzothiophene-2-carbonitrile?
The InChIKey is TXLKNQWWSXRPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2S/c10-4-5-3-6-8(13-5)2-1-7(11)9(6)12/h1-3,11-12H.
What are the key properties of 4,5-dihydroxy-1-benzothiophene-2-carbonitrile?
4,5-dihydroxy-1-benzothiophene-2-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 4,5-dihydroxy-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130785844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).