ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate

C17H15NO3S — CID 169229591

IUPACethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCc3ccccn3)cc2s1
InChIInChI=1S/C17H15NO3S/c1-2-20-17(19)16-9-12-6-7-14(10-15(12)22-16)21-11-13-5-3-4-8-18-13/h3-10H,2,11H2,1H3
InChIKeyTUBXULMDRYDIKZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.05
Rot. Bonds5

About ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate

ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate (PubChem CID 169229591) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate
PubChem CID169229591
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Nameethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCc3ccccn3)cc2s1
InChIInChI=1S/C17H15NO3S/c1-2-20-17(19)16-9-12-6-7-14(10-15(12)22-16)21-11-13-5-3-4-8-18-13/h3-10H,2,11H2,1H3
InChIKeyTUBXULMDRYDIKZ-UHFFFAOYSA-N
XLogP4.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
N-[6-(pyridin-2-ylmethoxy)naphthalen-2-yl]acetamide
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ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate
CID 57443978
ethyl 4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
CID 59026741
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
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CID 21415069
2-[3-(pyridin-2-ylmethoxy)phenoxy]propanamide
CID 75509167
ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 23136614
1-(1-benzothiophen-2-yl)-2-pyridin-2-ylethanone
CID 61407072
6-(pyridin-2-ylmethoxy)-1,2-benzothiazol-3-amine
CID 10400229
ethyl 5-methyl-2-(2-pyridin-2-ylethylamino)-1,3-thiazole-4-carboxylate
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diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate (CID 169229591) is ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2ccc(OCc3ccccn3)cc2s1.
What is the InChIKey of ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate?
The InChIKey is TUBXULMDRYDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-2-20-17(19)16-9-12-6-7-14(10-15(12)22-16)21-11-13-5-3-4-8-18-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate?
ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 169229591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).