formyl 1-benzothiophene-6-carboxylate

C10H6O3S — CID 174754587

IUPACformyl 1-benzothiophene-6-carboxylate
SMILESO=COC(=O)c1ccc2ccsc2c1
InChIInChI=1S/C10H6O3S/c11-6-13-10(12)8-2-1-7-3-4-14-9(7)5-8/h1-6H
InChIKeyNHXSNDJFRBLSQD-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.21
Rot. Bonds2

About formyl 1-benzothiophene-6-carboxylate

formyl 1-benzothiophene-6-carboxylate (PubChem CID 174754587) has the molecular formula C10H6O3S and a molecular weight of 206.22 g/mol. Its IUPAC name is formyl 1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Nameformyl 1-benzothiophene-6-carboxylate
PubChem CID174754587
Molecular FormulaC10H6O3S
Molecular Weight206.22 g/mol
Exact Mass206.00
IUPAC Nameformyl 1-benzothiophene-6-carboxylate
SMILESO=COC(=O)c1ccc2ccsc2c1
InChIInChI=1S/C10H6O3S/c11-6-13-10(12)8-2-1-7-3-4-14-9(7)5-8/h1-6H
InChIKeyNHXSNDJFRBLSQD-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 1-benzothiophene-6-carboxylate?
The IUPAC name of formyl 1-benzothiophene-6-carboxylate (CID 174754587) is formyl 1-benzothiophene-6-carboxylate.
What is the SMILES notation for formyl 1-benzothiophene-6-carboxylate?
The canonical SMILES for formyl 1-benzothiophene-6-carboxylate is O=COC(=O)c1ccc2ccsc2c1.
What is the InChIKey of formyl 1-benzothiophene-6-carboxylate?
The InChIKey is NHXSNDJFRBLSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3S/c11-6-13-10(12)8-2-1-7-3-4-14-9(7)5-8/h1-6H.
What are the key properties of formyl 1-benzothiophene-6-carboxylate?
formyl 1-benzothiophene-6-carboxylate has a molecular weight of 206.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 1-benzothiophene-6-carboxylate is sourced from PubChem (CID 174754587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).