3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine

C21H17NO2S — CID 46158083

IUPAC3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine
SMILESCOc1ccc(OCc2cncc(-c3cc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H17NO2S/c1-23-18-6-8-19(9-7-18)24-14-15-10-17(13-22-12-15)21-11-16-4-2-3-5-20(16)25-21/h2-13H,14H2,1H3
InChIKeyXYMGFHZWZFCNOD-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.55
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine

3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine (PubChem CID 46158083) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine
PubChem CID46158083
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine
SMILESCOc1ccc(OCc2cncc(-c3cc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H17NO2S/c1-23-18-6-8-19(9-7-18)24-14-15-10-17(13-22-12-15)21-11-16-4-2-3-5-20(16)25-21/h2-13H,14H2,1H3
InChIKeyXYMGFHZWZFCNOD-UHFFFAOYSA-N
XLogP5.55
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine (CID 46158083) is 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine is COc1ccc(OCc2cncc(-c3cc4ccccc4s3)c2)cc1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine?
The InChIKey is XYMGFHZWZFCNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-23-18-6-8-19(9-7-18)24-14-15-10-17(13-22-12-15)21-11-16-4-2-3-5-20(16)25-21/h2-13H,14H2,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine?
3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine has a molecular weight of 347.44 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-5-[(4-methoxyphenoxy)methyl]pyridine is sourced from PubChem (CID 46158083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).