2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile

C21H16N2OS — CID 690226

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCc1ccc(C(=O)CSc2nc(-c3ccccc3)ccc2C#N)cc1
InChIInChI=1S/C21H16N2OS/c1-15-7-9-17(10-8-15)20(24)14-25-21-18(13-22)11-12-19(23-21)16-5-3-2-4-6-16/h2-12H,14H2,1H3
InChIKeyUBSGRYFBBYTKRF-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.90
Rot. Bonds5

About 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile (PubChem CID 690226) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile
PubChem CID690226
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCc1ccc(C(=O)CSc2nc(-c3ccccc3)ccc2C#N)cc1
InChIInChI=1S/C21H16N2OS/c1-15-7-9-17(10-8-15)20(24)14-25-21-18(13-22)11-12-19(23-21)16-5-3-2-4-6-16/h2-12H,14H2,1H3
InChIKeyUBSGRYFBBYTKRF-UHFFFAOYSA-N
XLogP4.90
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile (CID 690226) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile is Cc1ccc(C(=O)CSc2nc(-c3ccccc3)ccc2C#N)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is UBSGRYFBBYTKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c1-15-7-9-17(10-8-15)20(24)14-25-21-18(13-22)11-12-19(23-21)16-5-3-2-4-6-16/h2-12H,14H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 344.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 690226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).