2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine

C22H19NOS — CID 91562345

IUPAC2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine
SMILESc1ccc(COCCc2sc3ccccc3c2-c2ccccn2)cc1
InChIInChI=1S/C22H19NOS/c1-2-8-17(9-3-1)16-24-15-13-21-22(19-11-6-7-14-23-19)18-10-4-5-12-20(18)25-21/h1-12,14H,13,15-16H2
InChIKeyNBAMOGMXHDKQLS-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.72
Rot. Bonds6

About 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine

2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine (PubChem CID 91562345) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine.

Molecular Properties

Compound Name2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine
PubChem CID91562345
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine
SMILESc1ccc(COCCc2sc3ccccc3c2-c2ccccn2)cc1
InChIInChI=1S/C22H19NOS/c1-2-8-17(9-3-1)16-24-15-13-21-22(19-11-6-7-14-23-19)18-10-4-5-12-20(18)25-21/h1-12,14H,13,15-16H2
InChIKeyNBAMOGMXHDKQLS-UHFFFAOYSA-N
XLogP5.72
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10049018
1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10094903
rac-2-(3-(1-(6-methoxypyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11530223
(-)-(R)-2-(3-(1-(2-methoxypyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11695811
rac-2-(3-(1-(6-methoxypyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884154
3-{4-[2-(Phenyl-thiophen-2-yl-methoxy)-ethyl]-piperidin-1-ylmethyl}-pyridine
CID 10810543
2-[2-[5-Methoxy-2-(4-methoxyphenyl)benzothiophen-3-yl]ethynyl]pyridine
CID 44142497
2-Methoxy-5-[5-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44202207
1-Benzothiophen-2-yl-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
CID 56672374
1'-[(1-Methylindol-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 145989302
2-Methoxy-5-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44142401
4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]pyridine
CID 44202249

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine?
The IUPAC name of 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine (CID 91562345) is 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine.
What is the SMILES notation for 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine?
The canonical SMILES for 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine is c1ccc(COCCc2sc3ccccc3c2-c2ccccn2)cc1.
What is the InChIKey of 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine?
The InChIKey is NBAMOGMXHDKQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS/c1-2-8-17(9-3-1)16-24-15-13-21-22(19-11-6-7-14-23-19)18-10-4-5-12-20(18)25-21/h1-12,14H,13,15-16H2.
What are the key properties of 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine?
2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine has a molecular weight of 345.47 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine is sourced from PubChem (CID 91562345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).