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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Related Compounds

7-[[6-Hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid
CID 129224052
(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-(quinolin-6-yloxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9897158
(E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18794404
(E)-3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18794451
3-[3-(2,4-Difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 54205388
3-[5,6-Dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 57268460
4-[5-[3-[3-(3-Carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 170447873
Ethyl 3-(phenoxy)-6-(3-pyridylmethoxy)benzo[b]thiophen-2-carboxylate
CID 9909232
(E)-3-[5,6Dimethoxy-3-(4-methoxyphenoxy)benzo[b]thiophen-2-yl]-2-(4-pyridinyl)-2-propenoic acid
CID 9912231
(E)-3-[3-(4-methoxyphenoxy)-5,6-bis(phenylmethoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18794378
(E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18794395
(E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18794400

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).