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

C27H21NO4S — CID 14995290

IUPAC3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc12
InChIInChI=1S/C27H21NO4S/c1-17-23-14-22(11-12-25(23)33-26(17)27(29)30)31-15-18-5-4-7-21(13-18)32-16-20-10-9-19-6-2-3-8-24(19)28-20/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyNKBHAAUSAULRCO-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.61
Rot. Bonds7

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

3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid (PubChem CID 14995290) has the molecular formula C27H21NO4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
PubChem CID14995290
Molecular FormulaC27H21NO4S
Molecular Weight455.54 g/mol
Exact Mass455.12
IUPAC Name3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc12
InChIInChI=1S/C27H21NO4S/c1-17-23-14-22(11-12-25(23)33-26(17)27(29)30)31-15-18-5-4-7-21(13-18)32-16-20-10-9-19-6-2-3-8-24(19)28-20/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyNKBHAAUSAULRCO-UHFFFAOYSA-N
XLogP6.61
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid (CID 14995290) is 3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc12.
What is the InChIKey of 3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NKBHAAUSAULRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4S/c1-17-23-14-22(11-12-25(23)33-26(17)27(29)30)31-15-18-5-4-7-21(13-18)32-16-20-10-9-19-6-2-3-8-24(19)28-20/h2-14H,15-16H2,1H3,(H,29,30).
What are the key properties of 3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid has a molecular weight of 455.54 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 14995290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).