6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene

C20H22O2S — CID 140923523

IUPAC6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
SMILESCCCc1ccc(OCc2cc3ccc(OCC)cc3s2)cc1
InChIInChI=1S/C20H22O2S/c1-3-5-15-6-9-17(10-7-15)22-14-19-12-16-8-11-18(21-4-2)13-20(16)23-19/h6-13H,3-5,14H2,1-2H3
InChIKeyPQXWZGBEZOAFOH-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.83
Rot. Bonds7

About 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene

6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene (PubChem CID 140923523) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene.

Molecular Properties

Compound Name6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
PubChem CID140923523
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
SMILESCCCc1ccc(OCc2cc3ccc(OCC)cc3s2)cc1
InChIInChI=1S/C20H22O2S/c1-3-5-15-6-9-17(10-7-15)22-14-19-12-16-8-11-18(21-4-2)13-20(16)23-19/h6-13H,3-5,14H2,1-2H3
InChIKeyPQXWZGBEZOAFOH-UHFFFAOYSA-N
XLogP5.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene?
The IUPAC name of 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene (CID 140923523) is 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene.
What is the SMILES notation for 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene?
The canonical SMILES for 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene is CCCc1ccc(OCc2cc3ccc(OCC)cc3s2)cc1.
What is the InChIKey of 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene?
The InChIKey is PQXWZGBEZOAFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c1-3-5-15-6-9-17(10-7-15)22-14-19-12-16-8-11-18(21-4-2)13-20(16)23-19/h6-13H,3-5,14H2,1-2H3.
What are the key properties of 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene?
6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene has a molecular weight of 326.46 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene is sourced from PubChem (CID 140923523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).