4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile

C21H18N2O2S — CID 1049792

IUPAC4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC)n2)cc1
InChIInChI=1S/C21H18N2O2S/c1-24-16-8-4-14(5-9-16)18-12-20(23-21(26-3)19(18)13-22)15-6-10-17(25-2)11-7-15/h4-12H,1-3H3
InChIKeyUUQRLZXBELSHGP-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.03
Rot. Bonds5

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

4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 1049792) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID1049792
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC)n2)cc1
InChIInChI=1S/C21H18N2O2S/c1-24-16-8-4-14(5-9-16)18-12-20(23-21(26-3)19(18)13-22)15-6-10-17(25-2)11-7-15/h4-12H,1-3H3
InChIKeyUUQRLZXBELSHGP-UHFFFAOYSA-N
XLogP5.03
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.03
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 4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile (CID 1049792) is 4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC)n2)cc1.
What is the InChIKey of 4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is UUQRLZXBELSHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-24-16-8-4-14(5-9-16)18-12-20(23-21(26-3)19(18)13-22)15-6-10-17(25-2)11-7-15/h4-12H,1-3H3.
What are the key properties of 4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile?
4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 362.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-methoxyphenyl)-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 1049792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).