methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate

C16H13NO3S — CID 54509660

IUPACmethyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(COc3cccnc3)csc2c1
InChIInChI=1S/C16H13NO3S/c1-19-16(18)11-4-5-14-12(10-21-15(14)7-11)9-20-13-3-2-6-17-8-13/h2-8,10H,9H2,1H3
InChIKeyYIEXFQOYQWSMQY-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.66
Rot. Bonds4

About methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate

methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate (PubChem CID 54509660) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate
PubChem CID54509660
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Namemethyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(COc3cccnc3)csc2c1
InChIInChI=1S/C16H13NO3S/c1-19-16(18)11-4-5-14-12(10-21-15(14)7-11)9-20-13-3-2-6-17-8-13/h2-8,10H,9H2,1H3
InChIKeyYIEXFQOYQWSMQY-UHFFFAOYSA-N
XLogP3.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-chloro-1-benzothiophen-3-yl)methoxy]pyridine
CID 117178145
3-(pyridin-3-yloxymethyl)-1-benzothiophen-6-amine
CID 117178142
3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205
methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate
CID 168874106
1-methyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117178708
5-methyl-4-(pyridin-3-yloxymethyl)thiophene-2-carboxylic acid
CID 80730982
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117179178
(111C)methyl pyridine-3-carboxylate
CID 11309537
4-fluoro-3-(pyridin-3-yloxymethyl)benzoic acid
CID 63074970
3-[(4-chloro-1-benzothiophen-3-yl)methoxy]pyridine
CID 117170950
methyl 3-[[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]amino]benzoate
CID 110342034
methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate (CID 54509660) is methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(COc3cccnc3)csc2c1.
What is the InChIKey of methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate?
The InChIKey is YIEXFQOYQWSMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-19-16(18)11-4-5-14-12(10-21-15(14)7-11)9-20-13-3-2-6-17-8-13/h2-8,10H,9H2,1H3.
What are the key properties of methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate?
methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 54509660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).