2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C19H22N2O3S — CID 31575908

IUPAC2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1cccc(COC[C@H](O)CSc2nc(C)cc(C)c2C#N)c1
InChIInChI=1S/C19H22N2O3S/c1-13-7-14(2)21-19(18(13)9-20)25-12-16(22)11-24-10-15-5-4-6-17(8-15)23-3/h4-8,16,22H,10-12H2,1-3H3/t16-/m0/s1
InChIKeyNDBHNBMLSHLIIG-INIZCTEOSA-N
MW358.46 g/mol
LogP3.25
Rot. Bonds8

About 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 31575908) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID31575908
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1cccc(COC[C@H](O)CSc2nc(C)cc(C)c2C#N)c1
InChIInChI=1S/C19H22N2O3S/c1-13-7-14(2)21-19(18(13)9-20)25-12-16(22)11-24-10-15-5-4-6-17(8-15)23-3/h4-8,16,22H,10-12H2,1-3H3/t16-/m0/s1
InChIKeyNDBHNBMLSHLIIG-INIZCTEOSA-N
XLogP3.25
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352499
2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 74616428
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2942820
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
1-[(3-methoxyphenyl)methoxy]-3-[methyl-[(2-methylphenyl)methyl]amino]propan-2-ol
CID 78782772
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 911637
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 31569922
2-[2-(3-methoxyphenoxy)ethyl]-4,6-dimethylpyridine-3-carbonitrile
CID 72865053
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 47555877
1-(2,2-difluoroethoxymethyl)-3-methoxybenzene
CID 88878889

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 31575908) is 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is COc1cccc(COC[C@H](O)CSc2nc(C)cc(C)c2C#N)c1.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NDBHNBMLSHLIIG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-7-14(2)21-19(18(13)9-20)25-12-16(22)11-24-10-15-5-4-6-17(8-15)23-3/h4-8,16,22H,10-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 358.46 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 31575908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).