5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde

C9H5ClO2S — CID 130805789

IUPAC5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1cc(Cl)cc2c(O)csc12
InChIInChI=1S/C9H5ClO2S/c10-6-1-5(3-11)9-7(2-6)8(12)4-13-9/h1-4,12H
InChIKeyLOLJMVAVECYDBG-UHFFFAOYSA-N
MW212.66 g/mol
LogP3.07
Rot. Bonds1

About 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde

5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde (PubChem CID 130805789) has the molecular formula C9H5ClO2S and a molecular weight of 212.66 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde
PubChem CID130805789
Molecular FormulaC9H5ClO2S
Molecular Weight212.66 g/mol
Exact Mass211.97
IUPAC Name5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1cc(Cl)cc2c(O)csc12
InChIInChI=1S/C9H5ClO2S/c10-6-1-5(3-11)9-7(2-6)8(12)4-13-9/h1-4,12H
InChIKeyLOLJMVAVECYDBG-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131146675
3,5-dichloro-2-hydroxybenzaldehyde;palladium(2+)
CID 175867579
3,7-dihydroxy-1-benzothiophene-4-carbaldehyde
CID 130839061
5-chloro-3-fluoro-1-benzothiophen-7-ol
CID 130969635
5-chloro-1-benzothiophen-3-ol
CID 14555197
4-ethyl-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130942152
6-chloro-3-iodo-1-benzothiophene-4-carbaldehyde
CID 131190947
5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde
CID 83885669
7-ethyl-1-benzothiophene-3,5-diol
CID 130785990
7-sulfanyl-1-benzothiophene-3,5-diol
CID 130803540
4-chloro-6-hydroxybenzene-1,3-dicarbaldehyde
CID 177311411
2,5-dichloro-4-hydroxybenzaldehyde
CID 528381

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde (CID 130805789) is 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde is O=Cc1cc(Cl)cc2c(O)csc12.
What is the InChIKey of 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde?
The InChIKey is LOLJMVAVECYDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2S/c10-6-1-5(3-11)9-7(2-6)8(12)4-13-9/h1-4,12H.
What are the key properties of 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde?
5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde has a molecular weight of 212.66 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130805789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).