7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile

C22H24N2OS — CID 534318

IUPAC7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESC=CCC1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C22H24N2OS/c1-5-11-22(14-23)19(15-9-7-6-8-10-15)18-16(24-20(22)26-4)12-21(2,3)13-17(18)25/h5-10,19H,1,11-13H2,2-4H3
InChIKeyKWFVRILVJCCCJS-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.27
Rot. Bonds3

About 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile

7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 534318) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID534318
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESC=CCC1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C22H24N2OS/c1-5-11-22(14-23)19(15-9-7-6-8-10-15)18-16(24-20(22)26-4)12-21(2,3)13-17(18)25/h5-10,19H,1,11-13H2,2-4H3
InChIKeyKWFVRILVJCCCJS-UHFFFAOYSA-N
XLogP5.27
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile 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 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 534318) is 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile is C=CCC1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1.
What is the InChIKey of 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is KWFVRILVJCCCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-5-11-22(14-23)19(15-9-7-6-8-10-15)18-16(24-20(22)26-4)12-21(2,3)13-17(18)25/h5-10,19H,1,11-13H2,2-4H3.
What are the key properties of 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 364.51 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-phenyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 534318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).