4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine

C20H23NO2S — CID 123503791

IUPAC4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine
SMILESCOC(C)(C)OC(C)c1ccnc(-c2cccc3cc(C)sc23)c1
InChIInChI=1S/C20H23NO2S/c1-13-11-16-7-6-8-17(19(16)24-13)18-12-15(9-10-21-18)14(2)23-20(3,4)22-5/h6-12,14H,1-5H3
InChIKeyJTXTYUBAXFDFMF-UHFFFAOYSA-N
MW341.48 g/mol
LogP5.73
Rot. Bonds5

About 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine

4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine (PubChem CID 123503791) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine.

Molecular Properties

Compound Name4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine
PubChem CID123503791
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine
SMILESCOC(C)(C)OC(C)c1ccnc(-c2cccc3cc(C)sc23)c1
InChIInChI=1S/C20H23NO2S/c1-13-11-16-7-6-8-17(19(16)24-13)18-12-15(9-10-21-18)14(2)23-20(3,4)22-5/h6-12,14H,1-5H3
InChIKeyJTXTYUBAXFDFMF-UHFFFAOYSA-N
XLogP5.73
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1'-Benzyl-5-methoxy-2-pyridin-3-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 70677392
(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360653
2-(3-Methoxy-1-benzothiophen-2-yl)pyridine
CID 44429807
[2-(1-Benzothiophen-2-yl)-3-pyridinyl]methanol
CID 46228243
5-(1,4-Dioxaspiro[4.5]decan-3-yl)thieno[2,3-c]pyridine
CID 155517408
Methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
CID 67188547
4-(1-Benzothiophen-7-yl)-5-(1,3-dioxolan-2-yl)-2-fluoropyridine
CID 68424900
4-(1-Benzothiophen-7-yl)-2-fluoro-3-(methoxymethoxymethyl)pyridine
CID 68425301
4-(1-Benzothiophen-7-yl)-3-(dimethoxymethyl)-2-fluoropyridine
CID 68425306
1-[2-[2-(Dimethylamino)ethyl]-1-benzothiophen-3-yl]-2-(5-fluoro-2-pyridinyl)ethanol
CID 69654092
1-[2-[2-(Dimethylamino)ethyl]-1-benzothiophen-3-yl]-2-(3-fluoro-2-pyridinyl)ethanol
CID 69654162
(2R)-2-(2-(1-benzothiophen-7-yl)-4-pyridinyl)-1,1,1-trifluoro-2-propanol
CID 70818885

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine?
The IUPAC name of 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine (CID 123503791) is 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine.
What is the SMILES notation for 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine?
The canonical SMILES for 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine is COC(C)(C)OC(C)c1ccnc(-c2cccc3cc(C)sc23)c1.
What is the InChIKey of 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine?
The InChIKey is JTXTYUBAXFDFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-13-11-16-7-6-8-17(19(16)24-13)18-12-15(9-10-21-18)14(2)23-20(3,4)22-5/h6-12,14H,1-5H3.
What are the key properties of 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine?
4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine has a molecular weight of 341.48 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine is sourced from PubChem (CID 123503791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).