4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine

C16H17NO2S — CID 22733917

IUPAC4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine
SMILESCOc1ccc(CSc2ccncc2)c2c1OCC2C
InChIInChI=1S/C16H17NO2S/c1-11-9-19-16-14(18-2)4-3-12(15(11)16)10-20-13-5-7-17-8-6-13/h3-8,11H,9-10H2,1-2H3
InChIKeyBHFRMBLXSKAMIA-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.88
Rot. Bonds4

About 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine

4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine (PubChem CID 22733917) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine.

Molecular Properties

Compound Name4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine
PubChem CID22733917
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine
SMILESCOc1ccc(CSc2ccncc2)c2c1OCC2C
InChIInChI=1S/C16H17NO2S/c1-11-9-19-16-14(18-2)4-3-12(15(11)16)10-20-13-5-7-17-8-6-13/h3-8,11H,9-10H2,1-2H3
InChIKeyBHFRMBLXSKAMIA-UHFFFAOYSA-N
XLogP3.88
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(Pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol
CID 14484891
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(2-methoxy-phenyl)-ethyl]-pyridine
CID 44282073
3,3-Dimethyl-6-propyl-2-[2-(pyridin-2-ylsulfanyl)-ethyl]-2,3-dihydro-benzofuran-5-ol
CID 15161015
2-Phenethyl-6-[3-(pyridin-4-ylsulfanyl)-propyl]-2,3-dihydro-benzofuran-5-ol
CID 15161050
4-[(S)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-thiophen-3-yl-ethyl]-pyridine
CID 44281936
1-Allyl-4-[3-(5,6-dimethoxy-2,3-dihydro-benzo[b]thiophen-2-yl)-3-oxo-propyl]-pyridinium
CID 44396707
4-[3-(5,6-Dimethoxy-2,3-dihydro-benzo[b]thiophen-2-yl)-3-oxo-propyl]-1-methyl-pyridinium
CID 44396906
4-[3-(5,6-Dimethoxy-2,3-dihydro-benzo[b]thiophen-2-yl)-3-oxo-propyl]-1-ethyl-pyridinium
CID 44396916
US11559538, Example 78
CID 149155638
4-[3-(Pyridin-3-ylmethylsulfanyl)propyl]-2,3-dihydro-1-benzofuran-5-ol
CID 14484892
4-[3-(5,6-Dimethoxy-2,3-dihydro-benzo[b]thiophen-2-yl)-3-oxo-propyl]-1-propyl-pyridinium
CID 44396700
3-[[6-(4-Methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine
CID 10292404

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine?
The IUPAC name of 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine (CID 22733917) is 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine.
What is the SMILES notation for 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine?
The canonical SMILES for 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine is COc1ccc(CSc2ccncc2)c2c1OCC2C.
What is the InChIKey of 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine?
The InChIKey is BHFRMBLXSKAMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-9-19-16-14(18-2)4-3-12(15(11)16)10-20-13-5-7-17-8-6-13/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine?
4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine has a molecular weight of 287.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine is sourced from PubChem (CID 22733917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).