5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid

C26H19NO4S — CID 14995288

IUPAC5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc2s1
InChIInChI=1S/C26H19NO4S/c28-26(29)25-14-19-13-22(10-11-24(19)32-25)30-15-17-4-3-6-21(12-17)31-16-20-9-8-18-5-1-2-7-23(18)27-20/h1-14H,15-16H2,(H,28,29)
InChIKeyLFYHQOQEBSFMJQ-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.31
Rot. Bonds7

About 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid

5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid (PubChem CID 14995288) has the molecular formula C26H19NO4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
PubChem CID14995288
Molecular FormulaC26H19NO4S
Molecular Weight441.51 g/mol
Exact Mass441.10
IUPAC Name5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc2s1
InChIInChI=1S/C26H19NO4S/c28-26(29)25-14-19-13-22(10-11-24(19)32-25)30-15-17-4-3-6-21(12-17)31-16-20-9-8-18-5-1-2-7-23(18)27-20/h1-14H,15-16H2,(H,28,29)
InChIKeyLFYHQOQEBSFMJQ-UHFFFAOYSA-N
XLogP6.31
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid (CID 14995288) is 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc2s1.
What is the InChIKey of 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The InChIKey is LFYHQOQEBSFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4S/c28-26(29)25-14-19-13-22(10-11-24(19)32-25)30-15-17-4-3-6-21(12-17)31-16-20-9-8-18-5-1-2-7-23(18)27-20/h1-14H,15-16H2,(H,28,29).
What are the key properties of 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 14995288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).