2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide

C18H21BrFN3O3S — CID 87122001

IUPAC2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide
SMILESCSC(Oc1ccc2ncc(Br)cc2c1)C(=O)NC(C)(C)/C=N/OCCF
InChIInChI=1S/C18H21BrFN3O3S/c1-18(2,11-22-25-7-6-20)23-16(24)17(27-3)26-14-4-5-15-12(9-14)8-13(19)10-21-15/h4-5,8-11,17H,6-7H2,1-3H3,(H,23,24)/b22-11+
InChIKeyDVTWPIWTRSRTQK-SSDVNMTOSA-N
MW458.35 g/mol
LogP3.93
Rot. Bonds9

About 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide

2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide (PubChem CID 87122001) has the molecular formula C18H21BrFN3O3S and a molecular weight of 458.35 g/mol. Its IUPAC name is 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide
PubChem CID87122001
Molecular FormulaC18H21BrFN3O3S
Molecular Weight458.35 g/mol
Exact Mass457.05
IUPAC Name2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide
SMILESCSC(Oc1ccc2ncc(Br)cc2c1)C(=O)NC(C)(C)/C=N/OCCF
InChIInChI=1S/C18H21BrFN3O3S/c1-18(2,11-22-25-7-6-20)23-16(24)17(27-3)26-14-4-5-15-12(9-14)8-13(19)10-21-15/h4-5,8-11,17H,6-7H2,1-3H3,(H,23,24)/b22-11+
InChIKeyDVTWPIWTRSRTQK-SSDVNMTOSA-N
XLogP3.93
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

What is the IUPAC name of 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide (CID 87122001) is 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide is CSC(Oc1ccc2ncc(Br)cc2c1)C(=O)NC(C)(C)/C=N/OCCF.
What is the InChIKey of 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The InChIKey is DVTWPIWTRSRTQK-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H21BrFN3O3S/c1-18(2,11-22-25-7-6-20)23-16(24)17(27-3)26-14-4-5-15-12(9-14)8-13(19)10-21-15/h4-5,8-11,17H,6-7H2,1-3H3,(H,23,24)/b22-11+.
What are the key properties of 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide has a molecular weight of 458.35 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 87122001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).