2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile

C11H9NOS — CID 130792165

IUPAC2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
SMILESCCc1sc2cc(C#N)ccc2c1O
InChIInChI=1S/C11H9NOS/c1-2-9-11(13)8-4-3-7(6-12)5-10(8)14-9/h3-5,13H,2H2,1H3
InChIKeyCBVMKMJQHGHZBY-UHFFFAOYSA-N
MW203.27 g/mol
LogP3.04
Rot. Bonds1

About 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile

2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile (PubChem CID 130792165) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
PubChem CID130792165
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
SMILESCCc1sc2cc(C#N)ccc2c1O
InChIInChI=1S/C11H9NOS/c1-2-9-11(13)8-4-3-7(6-12)5-10(8)14-9/h3-5,13H,2H2,1H3
InChIKeyCBVMKMJQHGHZBY-UHFFFAOYSA-N
XLogP3.04
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
2,3-dichloro-1-benzothiophene-6-carbonitrile
CID 130839787
7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile
CID 101366723
3-bromo-1-benzothiophene-6-carbonitrile
CID 66729043
3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
CID 130788530
3-amino-2-ethyl-1-benzothiophen-6-ol
CID 131055002
2-amino-3-fluoro-1-benzothiophene-6-carbonitrile
CID 130883104
2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
CID 130826404
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
2-fluoro-3-formyl-1-benzothiophene-6-carbonitrile
CID 131219662
3,5-diethyl-4-hydroxybenzonitrile
CID 21017

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile (CID 130792165) is 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile is CCc1sc2cc(C#N)ccc2c1O.
What is the InChIKey of 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile?
The InChIKey is CBVMKMJQHGHZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c1-2-9-11(13)8-4-3-7(6-12)5-10(8)14-9/h3-5,13H,2H2,1H3.
What are the key properties of 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile?
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile has a molecular weight of 203.27 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130792165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).