3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide

C24H27N3O2S — CID 2241259

IUPAC3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCCc1c(C#N)c(SCCC(=O)Nc2ccc(C)cc2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H27N3O2S/c1-5-17-18(14-25)23(27-19-12-24(3,4)13-20(28)22(17)19)30-11-10-21(29)26-16-8-6-15(2)7-9-16/h6-9H,5,10-13H2,1-4H3,(H,26,29)
InChIKeyQWRCDVRBYSQHBD-UHFFFAOYSA-N
MW421.57 g/mol
LogP5.10
Rot. Bonds6

About 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide

3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 2241259) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID2241259
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCCc1c(C#N)c(SCCC(=O)Nc2ccc(C)cc2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H27N3O2S/c1-5-17-18(14-25)23(27-19-12-24(3,4)13-20(28)22(17)19)30-11-10-21(29)26-16-8-6-15(2)7-9-16/h6-9H,5,10-13H2,1-4H3,(H,26,29)
InChIKeyQWRCDVRBYSQHBD-UHFFFAOYSA-N
XLogP5.10
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide 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 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide (CID 2241259) is 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide is CCc1c(C#N)c(SCCC(=O)Nc2ccc(C)cc2)nc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is QWRCDVRBYSQHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-5-17-18(14-25)23(27-19-12-24(3,4)13-20(28)22(17)19)30-11-10-21(29)26-16-8-6-15(2)7-9-16/h6-9H,5,10-13H2,1-4H3,(H,26,29).
What are the key properties of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 421.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 2241259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).