7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile

C9H4ClNOS — CID 131145943

IUPAC7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(O)csc2c1Cl
InChIInChI=1S/C9H4ClNOS/c10-8-5(3-11)1-2-6-7(12)4-13-9(6)8/h1-2,4,12H
InChIKeySHBHSYZJGWQDJL-UHFFFAOYSA-N
MW209.66 g/mol
LogP3.13
Rot. Bonds

About 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile

7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile (PubChem CID 131145943) has the molecular formula C9H4ClNOS and a molecular weight of 209.66 g/mol. Its IUPAC name is 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile
PubChem CID131145943
Molecular FormulaC9H4ClNOS
Molecular Weight209.66 g/mol
Exact Mass208.97
IUPAC Name7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(O)csc2c1Cl
InChIInChI=1S/C9H4ClNOS/c10-8-5(3-11)1-2-6-7(12)4-13-9(6)8/h1-2,4,12H
InChIKeySHBHSYZJGWQDJL-UHFFFAOYSA-N
XLogP3.13
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.66
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile?
The IUPAC name of 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile (CID 131145943) is 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile is N#Cc1ccc2c(O)csc2c1Cl.
What is the InChIKey of 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile?
The InChIKey is SHBHSYZJGWQDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNOS/c10-8-5(3-11)1-2-6-7(12)4-13-9(6)8/h1-2,4,12H.
What are the key properties of 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile?
7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile has a molecular weight of 209.66 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 131145943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).