6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one

C18H20N2O2S — CID 20540127

IUPAC6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCSc3ccncc3)ccc2N1
InChIInChI=1S/C18H20N2O2S/c21-18-6-3-14-13-15(4-5-17(14)20-18)22-11-1-2-12-23-16-7-9-19-10-8-16/h4-5,7-10,13H,1-3,6,11-12H2,(H,20,21)
InChIKeyLLAYDONJKSQUQC-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.92
Rot. Bonds7

About 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one

6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 20540127) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
PubChem CID20540127
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCSc3ccncc3)ccc2N1
InChIInChI=1S/C18H20N2O2S/c21-18-6-3-14-13-15(4-5-17(14)20-18)22-11-1-2-12-23-16-7-9-19-10-8-16/h4-5,7-10,13H,1-3,6,11-12H2,(H,20,21)
InChIKeyLLAYDONJKSQUQC-UHFFFAOYSA-N
XLogP3.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-pyridin-2-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20539996
6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20539979
pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88752389
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-[4-(2-methoxyphenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20540046
6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20540110
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753256
7-(2-pyridin-4-ylethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 114940079
6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20539985
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798

Frequently Asked Questions

What is the IUPAC name of 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one (CID 20540127) is 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCSc3ccncc3)ccc2N1.
What is the InChIKey of 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LLAYDONJKSQUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-18-6-3-14-13-15(4-5-17(14)20-18)22-11-1-2-12-23-16-7-9-19-10-8-16/h4-5,7-10,13H,1-3,6,11-12H2,(H,20,21).
What are the key properties of 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 328.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 20540127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).