ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate

C21H17NO3S — CID 10713750

IUPACethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCc3ccc4ccccc4n3)ccc2s1
InChIInChI=1S/C21H17NO3S/c1-2-24-21(23)20-12-15-11-17(9-10-19(15)26-20)25-13-16-8-7-14-5-3-4-6-18(14)22-16/h3-12H,2,13H2,1H3
InChIKeyAISWNORTZLXWIG-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.21
Rot. Bonds5

About ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate

ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate (PubChem CID 10713750) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate
PubChem CID10713750
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Nameethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCc3ccc4ccccc4n3)ccc2s1
InChIInChI=1S/C21H17NO3S/c1-2-24-21(23)20-12-15-11-17(9-10-19(15)26-20)25-13-16-8-7-14-5-3-4-6-18(14)22-16/h3-12H,2,13H2,1H3
InChIKeyAISWNORTZLXWIG-UHFFFAOYSA-N
XLogP5.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate (CID 10713750) is ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(OCc3ccc4ccccc4n3)ccc2s1.
What is the InChIKey of ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate?
The InChIKey is AISWNORTZLXWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-2-24-21(23)20-12-15-11-17(9-10-19(15)26-20)25-13-16-8-7-14-5-3-4-6-18(14)22-16/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate?
ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 10713750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).