3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile

C13H10N2O2S — CID 142677218

IUPAC3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile
SMILESCSC1=Nc2c(C#N)cccc2C(=O)C1C(C)=O
InChIInChI=1S/C13H10N2O2S/c1-7(16)10-12(17)9-5-3-4-8(6-14)11(9)15-13(10)18-2/h3-5,10H,1-2H3
InChIKeyPWNBXLPVWZSRMJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.35
Rot. Bonds1

About 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile

3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile (PubChem CID 142677218) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile.

Molecular Properties

Compound Name3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile
PubChem CID142677218
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile
SMILESCSC1=Nc2c(C#N)cccc2C(=O)C1C(C)=O
InChIInChI=1S/C13H10N2O2S/c1-7(16)10-12(17)9-5-3-4-8(6-14)11(9)15-13(10)18-2/h3-5,10H,1-2H3
InChIKeyPWNBXLPVWZSRMJ-UHFFFAOYSA-N
XLogP2.35
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile?
The IUPAC name of 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile (CID 142677218) is 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile.
What is the SMILES notation for 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile?
The canonical SMILES for 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile is CSC1=Nc2c(C#N)cccc2C(=O)C1C(C)=O.
What is the InChIKey of 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile?
The InChIKey is PWNBXLPVWZSRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-7(16)10-12(17)9-5-3-4-8(6-14)11(9)15-13(10)18-2/h3-5,10H,1-2H3.
What are the key properties of 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile?
3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methylsulfanyl-4-oxo-3H-quinoline-8-carbonitrile is sourced from PubChem (CID 142677218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).