3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde

C10H8O3S — CID 130913403

IUPAC3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde
SMILESCOc1ccc2scc(O)c2c1C=O
InChIInChI=1S/C10H8O3S/c1-13-8-2-3-9-10(6(8)4-11)7(12)5-14-9/h2-5,12H,1H3
InChIKeyKZCMOUKEQQZOJN-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.43
Rot. Bonds2

About 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde

3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde (PubChem CID 130913403) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde
PubChem CID130913403
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Name3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde
SMILESCOc1ccc2scc(O)c2c1C=O
InChIInChI=1S/C10H8O3S/c1-13-8-2-3-9-10(6(8)4-11)7(12)5-14-9/h2-5,12H,1H3
InChIKeyKZCMOUKEQQZOJN-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 131150715
4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde
CID 130793746
4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde
CID 131123421
3-bromo-5-methoxy-1-benzothiophen-4-ol
CID 131034350
3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 130913564
6-hydroxy-3-methoxy-1-benzothiophene-7-carbaldehyde
CID 131145492
2-bromo-3,6-dimethoxybenzaldehyde
CID 11356987
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
2,4-dimethoxybenzene-1,3-dicarbaldehyde
CID 11615337
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
3-amino-4-methoxy-1-benzothiophen-5-ol
CID 130792504
6-chloro-3-methoxy-1-benzothiophen-4-ol
CID 130970027

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde (CID 130913403) is 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde is COc1ccc2scc(O)c2c1C=O.
What is the InChIKey of 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde?
The InChIKey is KZCMOUKEQQZOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S/c1-13-8-2-3-9-10(6(8)4-11)7(12)5-14-9/h2-5,12H,1H3.
What are the key properties of 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde?
3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde has a molecular weight of 208.24 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130913403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).