4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide

C21H20N2O2S — CID 1162938

IUPAC4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide
SMILESCc1ccc2nc(SCC(=O)CC(=O)Nc3ccccc3)c(C)cc2c1
InChIInChI=1S/C21H20N2O2S/c1-14-8-9-19-16(10-14)11-15(2)21(23-19)26-13-18(24)12-20(25)22-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,22,25)
InChIKeyGPUIHQMOWUXEDQ-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.54
Rot. Bonds6

About 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide

4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide (PubChem CID 1162938) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide
PubChem CID1162938
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide
SMILESCc1ccc2nc(SCC(=O)CC(=O)Nc3ccccc3)c(C)cc2c1
InChIInChI=1S/C21H20N2O2S/c1-14-8-9-19-16(10-14)11-15(2)21(23-19)26-13-18(24)12-20(25)22-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,22,25)
InChIKeyGPUIHQMOWUXEDQ-UHFFFAOYSA-N
XLogP4.54
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1143745
N-(4-acetamidophenyl)-2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 1176220
N-benzyl-2-(3,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 864546
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,6-dimethylquinolin-2-yl)sulfanylethanone
CID 1143736
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1105343
N-(3-chloro-4-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1373542
2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 1143750
2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanyl-N-phenylacetamide
CID 46357628
methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate
CID 864543
methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1373381
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 3207500
N-[4-[[2-[(3-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1440378

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide?
The IUPAC name of 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide (CID 1162938) is 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide is Cc1ccc2nc(SCC(=O)CC(=O)Nc3ccccc3)c(C)cc2c1.
What is the InChIKey of 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide?
The InChIKey is GPUIHQMOWUXEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-14-8-9-19-16(10-14)11-15(2)21(23-19)26-13-18(24)12-20(25)22-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,22,25).
What are the key properties of 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide?
4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide has a molecular weight of 364.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dimethylquinolin-2-yl)sulfanyl-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 1162938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).