6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine

C21H25NOS — CID 67396351

IUPAC6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine
SMILESCOc1nc(C(=CC2CCCC2)c2ccc(SC)cc2)ccc1C
InChIInChI=1S/C21H25NOS/c1-15-8-13-20(22-21(15)23-2)19(14-16-6-4-5-7-16)17-9-11-18(24-3)12-10-17/h8-14,16H,4-7H2,1-3H3
InChIKeyZMYSJGRAOXMMNW-UHFFFAOYSA-N
MW339.50 g/mol
LogP5.74
Rot. Bonds5

About 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine

6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine (PubChem CID 67396351) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine.

Molecular Properties

Compound Name6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine
PubChem CID67396351
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine
SMILESCOc1nc(C(=CC2CCCC2)c2ccc(SC)cc2)ccc1C
InChIInChI=1S/C21H25NOS/c1-15-8-13-20(22-21(15)23-2)19(14-16-6-4-5-7-16)17-9-11-18(24-3)12-10-17/h8-14,16H,4-7H2,1-3H3
InChIKeyZMYSJGRAOXMMNW-UHFFFAOYSA-N
XLogP5.74
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine?
The IUPAC name of 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine (CID 67396351) is 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine.
What is the SMILES notation for 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine?
The canonical SMILES for 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine is COc1nc(C(=CC2CCCC2)c2ccc(SC)cc2)ccc1C.
What is the InChIKey of 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine?
The InChIKey is ZMYSJGRAOXMMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-15-8-13-20(22-21(15)23-2)19(14-16-6-4-5-7-16)17-9-11-18(24-3)12-10-17/h8-14,16H,4-7H2,1-3H3.
What are the key properties of 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine?
6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine has a molecular weight of 339.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine is sourced from PubChem (CID 67396351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).