2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one

C17H19NOS — CID 123221083

IUPAC2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one
SMILESC=C(C)C=C(C)CSc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C17H19NOS/c1-12(2)9-13(3)11-20-17-10-16(19)14-7-5-6-8-15(14)18(17)4/h5-10H,1,11H2,2-4H3
InChIKeyZFVLLRYSVSTNDE-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.15
Rot. Bonds4

About 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one

2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one (PubChem CID 123221083) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one.

Molecular Properties

Compound Name2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one
PubChem CID123221083
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one
SMILESC=C(C)C=C(C)CSc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C17H19NOS/c1-12(2)9-13(3)11-20-17-10-16(19)14-7-5-6-8-15(14)18(17)4/h5-10H,1,11H2,2-4H3
InChIKeyZFVLLRYSVSTNDE-UHFFFAOYSA-N
XLogP4.15
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one?
The IUPAC name of 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one (CID 123221083) is 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one.
What is the SMILES notation for 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one?
The canonical SMILES for 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one is C=C(C)C=C(C)CSc1cc(=O)c2ccccc2n1C.
What is the InChIKey of 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one?
The InChIKey is ZFVLLRYSVSTNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12(2)9-13(3)11-20-17-10-16(19)14-7-5-6-8-15(14)18(17)4/h5-10H,1,11H2,2-4H3.
What are the key properties of 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one?
2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one has a molecular weight of 285.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpenta-2,4-dienylsulfanyl)-1-methylquinolin-4-one is sourced from PubChem (CID 123221083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).