2,5-dihydroxy-1-benzothiophene-6-carbonitrile

C9H5NO2S — CID 130961153

IUPAC2,5-dihydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2sc(O)cc2cc1O
InChIInChI=1S/C9H5NO2S/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3,11-12H
InChIKeyHDQHZHXGOVEMGO-UHFFFAOYSA-N
MW191.21 g/mol
LogP2.18
Rot. Bonds

About 2,5-dihydroxy-1-benzothiophene-6-carbonitrile

2,5-dihydroxy-1-benzothiophene-6-carbonitrile (PubChem CID 130961153) has the molecular formula C9H5NO2S and a molecular weight of 191.21 g/mol. Its IUPAC name is 2,5-dihydroxy-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2,5-dihydroxy-1-benzothiophene-6-carbonitrile
PubChem CID130961153
Molecular FormulaC9H5NO2S
Molecular Weight191.21 g/mol
Exact Mass191.00
IUPAC Name2,5-dihydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2sc(O)cc2cc1O
InChIInChI=1S/C9H5NO2S/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3,11-12H
InChIKeyHDQHZHXGOVEMGO-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

2-hydroxy-1-benzothiophene-5,6-dicarbonitrile
CID 130816987
2-ethyl-6-hydroxy-1-benzothiophene-5-carbonitrile
CID 130877320
2-bromo-5-hydroxypyridine-4-carbonitrile
CID 118999081
2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130805811
4-fluoro-2-hydroxy-1-benzothiophene-5-carbonitrile
CID 131030895
2,5-diamino-1-benzothiophene-6-carbonitrile
CID 130839073
2,4-dihydroxy-1-benzothiophene-6-carbonitrile
CID 131138258
sodium 3-hydroxynaphthalene-2,7-dicarbonitrile
CID 23118694
2-amino-5-hydroxypyridine-4-carbonitrile
CID 119023533
7-hydroxy-1-methylisoquinoline-6-carbonitrile
CID 163482743
5-amino-2-chloro-1-benzothiophene-6-carbonitrile
CID 131033920
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2,5-dihydroxy-1-benzothiophene-6-carbonitrile (CID 130961153) is 2,5-dihydroxy-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2,5-dihydroxy-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2,5-dihydroxy-1-benzothiophene-6-carbonitrile is N#Cc1cc2sc(O)cc2cc1O.
What is the InChIKey of 2,5-dihydroxy-1-benzothiophene-6-carbonitrile?
The InChIKey is HDQHZHXGOVEMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2S/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3,11-12H.
What are the key properties of 2,5-dihydroxy-1-benzothiophene-6-carbonitrile?
2,5-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 2,5-dihydroxy-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130961153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).