tert-butyl 5-formyl-1-benzothiophene-2-carboxylate

C14H14O3S — CID 168980989

IUPACtert-butyl 5-formyl-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cc(C=O)ccc2s1
InChIInChI=1S/C14H14O3S/c1-14(2,3)17-13(16)12-7-10-6-9(8-15)4-5-11(10)18-12/h4-8H,1-3H3
InChIKeyZEGZLGGVALFKBS-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.67
Rot. Bonds2

About tert-butyl 5-formyl-1-benzothiophene-2-carboxylate

tert-butyl 5-formyl-1-benzothiophene-2-carboxylate (PubChem CID 168980989) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is tert-butyl 5-formyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formyl-1-benzothiophene-2-carboxylate
PubChem CID168980989
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Nametert-butyl 5-formyl-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cc(C=O)ccc2s1
InChIInChI=1S/C14H14O3S/c1-14(2,3)17-13(16)12-7-10-6-9(8-15)4-5-11(10)18-12/h4-8H,1-3H3
InChIKeyZEGZLGGVALFKBS-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.67
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 tert-butyl 5-formyl-1-benzothiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-formyl-1-benzothiophene-2-carboxylate (CID 168980989) is tert-butyl 5-formyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-formyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-formyl-1-benzothiophene-2-carboxylate is CC(C)(C)OC(=O)c1cc2cc(C=O)ccc2s1.
What is the InChIKey of tert-butyl 5-formyl-1-benzothiophene-2-carboxylate?
The InChIKey is ZEGZLGGVALFKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-14(2,3)17-13(16)12-7-10-6-9(8-15)4-5-11(10)18-12/h4-8H,1-3H3.
What are the key properties of tert-butyl 5-formyl-1-benzothiophene-2-carboxylate?
tert-butyl 5-formyl-1-benzothiophene-2-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168980989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).