methyl 6-formyl-1-benzothiophene-2-carboxylate

C11H8O3S — CID 22012604

IUPACmethyl 6-formyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C=O)cc2s1
InChIInChI=1S/C11H8O3S/c1-14-11(13)10-5-8-3-2-7(6-12)4-9(8)15-10/h2-6H,1H3
InChIKeyPXQLMTXBHSEXJU-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.50
Rot. Bonds2

About methyl 6-formyl-1-benzothiophene-2-carboxylate

methyl 6-formyl-1-benzothiophene-2-carboxylate (PubChem CID 22012604) has the molecular formula C11H8O3S and a molecular weight of 220.25 g/mol. Its IUPAC name is methyl 6-formyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-formyl-1-benzothiophene-2-carboxylate
PubChem CID22012604
Molecular FormulaC11H8O3S
Molecular Weight220.25 g/mol
Exact Mass220.02
IUPAC Namemethyl 6-formyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C=O)cc2s1
InChIInChI=1S/C11H8O3S/c1-14-11(13)10-5-8-3-2-7(6-12)4-9(8)15-10/h2-6H,1H3
InChIKeyPXQLMTXBHSEXJU-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-formyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-formyl-1-benzothiophene-2-carboxylate (CID 22012604) is methyl 6-formyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-formyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-formyl-1-benzothiophene-2-carboxylate is COC(=O)c1cc2ccc(C=O)cc2s1.
What is the InChIKey of methyl 6-formyl-1-benzothiophene-2-carboxylate?
The InChIKey is PXQLMTXBHSEXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3S/c1-14-11(13)10-5-8-3-2-7(6-12)4-9(8)15-10/h2-6H,1H3.
What are the key properties of methyl 6-formyl-1-benzothiophene-2-carboxylate?
methyl 6-formyl-1-benzothiophene-2-carboxylate has a molecular weight of 220.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-formyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 22012604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).