1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one

C20H23NO2S — CID 20539984

IUPAC1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(OC(S)CCCc3ccccc3)ccc21
InChIInChI=1S/C20H23NO2S/c1-21-18-12-11-17(14-16(18)10-13-19(21)22)23-20(24)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11-12,14,20,24H,5,8-10,13H2,1H3
InChIKeyQSHBHVNWKPYCIN-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.25
Rot. Bonds6

About 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one

1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one (PubChem CID 20539984) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one
PubChem CID20539984
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(OC(S)CCCc3ccccc3)ccc21
InChIInChI=1S/C20H23NO2S/c1-21-18-12-11-17(14-16(18)10-13-19(21)22)23-20(24)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11-12,14,20,24H,5,8-10,13H2,1H3
InChIKeyQSHBHVNWKPYCIN-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(1-hydroxy-2-phenylethyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63107073
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanoic acid
CID 82116153
3-methyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid
CID 63106687
4-[benzyl-(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]butanoic acid
CID 120536392
2-chloro-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methyl]-N-(1-phenylethyl)acetamide
CID 166418649
1,6-dimethyl-3,4-dihydroquinolin-2-one
CID 20546933
6-(1-hydroxypropan-2-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117312785
6-(2-aminopropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 82190766
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
CID 82471110
1-methyl-6-(3-oxopentyl)-3,4-dihydroquinolin-2-one
CID 82479056
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-phenylurea
CID 30376036
3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
CID 116863021

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one (CID 20539984) is 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(OC(S)CCCc3ccccc3)ccc21.
What is the InChIKey of 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one?
The InChIKey is QSHBHVNWKPYCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-21-18-12-11-17(14-16(18)10-13-19(21)22)23-20(24)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11-12,14,20,24H,5,8-10,13H2,1H3.
What are the key properties of 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one?
1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one has a molecular weight of 341.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 20539984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).