2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C20H24N2O3S — CID 1045073

IUPAC2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCCOc1ccc(CSc2nc(C)cc(COC)c2C#N)cc1OCC
InChIInChI=1S/C20H24N2O3S/c1-5-24-18-8-7-15(10-19(18)25-6-2)13-26-20-17(11-21)16(12-23-4)9-14(3)22-20/h7-10H,5-6,12-13H2,1-4H3
InChIKeyPJCLMZQYWZPLPN-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.50
Rot. Bonds9

About 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 1045073) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID1045073
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCCOc1ccc(CSc2nc(C)cc(COC)c2C#N)cc1OCC
InChIInChI=1S/C20H24N2O3S/c1-5-24-18-8-7-15(10-19(18)25-6-2)13-26-20-17(11-21)16(12-23-4)9-14(3)22-20/h7-10H,5-6,12-13H2,1-4H3
InChIKeyPJCLMZQYWZPLPN-UHFFFAOYSA-N
XLogP4.50
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 1045073) is 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is CCOc1ccc(CSc2nc(C)cc(COC)c2C#N)cc1OCC.
What is the InChIKey of 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is PJCLMZQYWZPLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-5-24-18-8-7-15(10-19(18)25-6-2)13-26-20-17(11-21)16(12-23-4)9-14(3)22-20/h7-10H,5-6,12-13H2,1-4H3.
What are the key properties of 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 372.49 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethoxyphenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 1045073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).