2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile

C22H20N2O2S — CID 1067657

IUPAC2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCCSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C22H20N2O2S/c1-4-27-22-20(14-23)19(15-5-9-17(25-2)10-6-15)13-21(24-22)16-7-11-18(26-3)12-8-16/h5-13H,4H2,1-3H3
InChIKeyJBJMSTRDPYODLV-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.42
Rot. Bonds6

About 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile

2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 1067657) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile
PubChem CID1067657
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCCSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C22H20N2O2S/c1-4-27-22-20(14-23)19(15-5-9-17(25-2)10-6-15)13-21(24-22)16-7-11-18(26-3)12-8-16/h5-13H,4H2,1-3H3
InChIKeyJBJMSTRDPYODLV-UHFFFAOYSA-N
XLogP5.42
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile (CID 1067657) is 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile is CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is JBJMSTRDPYODLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-4-27-22-20(14-23)19(15-5-9-17(25-2)10-6-15)13-21(24-22)16-7-11-18(26-3)12-8-16/h5-13H,4H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile?
2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 376.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1067657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).