5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile

C17H18N2O2S — CID 14077639

IUPAC5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile
SMILESCOCOCc1c(C)nc(SC)c(C#N)c1-c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-12-15(10-21-11-20-2)16(13-7-5-4-6-8-13)14(9-18)17(19-12)22-3/h4-8H,10-11H2,1-3H3
InChIKeyPBANJVXCDBYHDC-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.77
Rot. Bonds6

About 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile

5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile (PubChem CID 14077639) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile
PubChem CID14077639
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile
SMILESCOCOCc1c(C)nc(SC)c(C#N)c1-c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-12-15(10-21-11-20-2)16(13-7-5-4-6-8-13)14(9-18)17(19-12)22-3/h4-8H,10-11H2,1-3H3
InChIKeyPBANJVXCDBYHDC-UHFFFAOYSA-N
XLogP3.77
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile (CID 14077639) is 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile is COCOCc1c(C)nc(SC)c(C#N)c1-c1ccccc1.
What is the InChIKey of 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile?
The InChIKey is PBANJVXCDBYHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12-15(10-21-11-20-2)16(13-7-5-4-6-8-13)14(9-18)17(19-12)22-3/h4-8H,10-11H2,1-3H3.
What are the key properties of 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile?
5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethoxymethyl)-6-methyl-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 14077639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).