5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid

C22H19NO5S — CID 69356931

IUPAC5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCCc3cccc4ncccc34)c2cc1OC
InChIInChI=1S/C22H19NO5S/c1-26-17-11-15-19(12-18(17)27-2)29-21(22(24)25)20(15)28-10-8-13-5-3-7-16-14(13)6-4-9-23-16/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,25)
InChIKeyMTLFWFHUHDCSKC-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.79
Rot. Bonds7

About 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid

5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid (PubChem CID 69356931) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid
PubChem CID69356931
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCCc3cccc4ncccc34)c2cc1OC
InChIInChI=1S/C22H19NO5S/c1-26-17-11-15-19(12-18(17)27-2)29-21(22(24)25)20(15)28-10-8-13-5-3-7-16-14(13)6-4-9-23-16/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,25)
InChIKeyMTLFWFHUHDCSKC-UHFFFAOYSA-N
XLogP4.79
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid (CID 69356931) is 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid is COc1cc2sc(C(=O)O)c(OCCc3cccc4ncccc34)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid?
The InChIKey is MTLFWFHUHDCSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-26-17-11-15-19(12-18(17)27-2)29-21(22(24)25)20(15)28-10-8-13-5-3-7-16-14(13)6-4-9-23-16/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,25).
What are the key properties of 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid?
5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69356931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).