6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one

C18H20N2O3S — CID 20540110

IUPAC6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCSc3cccc[n+]3[O-])ccc2N1
InChIInChI=1S/C18H20N2O3S/c21-17-9-6-14-13-15(7-8-16(14)19-17)23-11-3-4-12-24-18-5-1-2-10-20(18)22/h1-2,5,7-8,10,13H,3-4,6,9,11-12H2,(H,19,21)
InChIKeyVVRYLMWIVQFEMM-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.16
Rot. Bonds7

About 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 20540110) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID20540110
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCSc3cccc[n+]3[O-])ccc2N1
InChIInChI=1S/C18H20N2O3S/c21-17-9-6-14-13-15(7-8-16(14)19-17)23-11-3-4-12-24-18-5-1-2-10-20(18)22/h1-2,5,7-8,10,13H,3-4,6,9,11-12H2,(H,19,21)
InChIKeyVVRYLMWIVQFEMM-UHFFFAOYSA-N
XLogP3.16
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-methoxyphenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20540046
6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20540127
6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20539979
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 13138341
anisole;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88692964
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753256
pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88752389
6-(3-piperazin-1-ylpropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 13054218
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 70558157

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 20540110) is 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCSc3cccc[n+]3[O-])ccc2N1.
What is the InChIKey of 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VVRYLMWIVQFEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17-9-6-14-13-15(7-8-16(14)19-17)23-11-3-4-12-24-18-5-1-2-10-20(18)22/h1-2,5,7-8,10,13H,3-4,6,9,11-12H2,(H,19,21).
What are the key properties of 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 344.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 20540110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).