1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile

C20H16N2O2S — CID 14373129

IUPAC1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile
SMILESCSc1c(C#N)c(=O)n2ccccc2c1C(=O)Cc1ccccc1C
InChIInChI=1S/C20H16N2O2S/c1-13-7-3-4-8-14(13)11-17(23)18-16-9-5-6-10-22(16)20(24)15(12-21)19(18)25-2/h3-10H,11H2,1-2H3
InChIKeyCKAQZOCWAUQLTK-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.63
Rot. Bonds4

About 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile

1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile (PubChem CID 14373129) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile
PubChem CID14373129
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile
SMILESCSc1c(C#N)c(=O)n2ccccc2c1C(=O)Cc1ccccc1C
InChIInChI=1S/C20H16N2O2S/c1-13-7-3-4-8-14(13)11-17(23)18-16-9-5-6-10-22(16)20(24)15(12-21)19(18)25-2/h3-10H,11H2,1-2H3
InChIKeyCKAQZOCWAUQLTK-UHFFFAOYSA-N
XLogP3.63
TPSA62.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile?
The IUPAC name of 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile (CID 14373129) is 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile.
What is the SMILES notation for 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile?
The canonical SMILES for 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile is CSc1c(C#N)c(=O)n2ccccc2c1C(=O)Cc1ccccc1C.
What is the InChIKey of 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile?
The InChIKey is CKAQZOCWAUQLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-13-7-3-4-8-14(13)11-17(23)18-16-9-5-6-10-22(16)20(24)15(12-21)19(18)25-2/h3-10H,11H2,1-2H3.
What are the key properties of 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile?
1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile has a molecular weight of 348.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile is sourced from PubChem (CID 14373129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).