2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide

C17H20BrN3O4S — CID 140557262

IUPAC2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
SMILESCO/N=C/C(C)(C)NC(=O)C(Oc1ccc2[nH]c(=O)c(Br)cc2c1)SC
InChIInChI=1S/C17H20BrN3O4S/c1-17(2,9-19-24-3)21-15(23)16(26-4)25-11-5-6-13-10(7-11)8-12(18)14(22)20-13/h5-9,16H,1-4H3,(H,20,22)(H,21,23)/b19-9+
InChIKeyPHESDMPOIHEYJG-DJKKODMXSA-N
MW442.34 g/mol
LogP2.89
Rot. Bonds7

About 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide

2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide (PubChem CID 140557262) has the molecular formula C17H20BrN3O4S and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
PubChem CID140557262
Molecular FormulaC17H20BrN3O4S
Molecular Weight442.34 g/mol
Exact Mass441.04
IUPAC Name2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
SMILESCO/N=C/C(C)(C)NC(=O)C(Oc1ccc2[nH]c(=O)c(Br)cc2c1)SC
InChIInChI=1S/C17H20BrN3O4S/c1-17(2,9-19-24-3)21-15(23)16(26-4)25-11-5-6-13-10(7-11)8-12(18)14(22)20-13/h5-9,16H,1-4H3,(H,20,22)(H,21,23)/b19-9+
InChIKeyPHESDMPOIHEYJG-DJKKODMXSA-N
XLogP2.89
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
CID 89499266
2-(3-bromoquinolin-6-yl)oxy-N-[1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide
CID 91610849
N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 90894726
N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-(3-methoxyquinolin-6-yl)oxybutanamide
CID 88889384
2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565479
2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide
CID 67214082
2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 68513096
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-methylpropanamide
CID 110324860
2-amino-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoic acid;hydrochloride
CID 13342125
2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 67004559
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 68511844
3-[(4-fluoroanilino)methyl]-6-methoxy-1H-quinolin-2-one
CID 856495

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide (CID 140557262) is 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide is CO/N=C/C(C)(C)NC(=O)C(Oc1ccc2[nH]c(=O)c(Br)cc2c1)SC.
What is the InChIKey of 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The InChIKey is PHESDMPOIHEYJG-DJKKODMXSA-N. The full InChI is InChI=1S/C17H20BrN3O4S/c1-17(2,9-19-24-3)21-15(23)16(26-4)25-11-5-6-13-10(7-11)8-12(18)14(22)20-13/h5-9,16H,1-4H3,(H,20,22)(H,21,23)/b19-9+.
What are the key properties of 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide has a molecular weight of 442.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-oxo-1H-quinolin-6-yl)oxy]-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 140557262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).