2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide

C16H18BrFN2O2S — CID 57470531

IUPAC2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide
SMILESCSC(Oc1cc2cc(Br)cnc2cc1F)C(=O)NC(C)(C)C
InChIInChI=1S/C16H18BrFN2O2S/c1-16(2,3)20-14(21)15(23-4)22-13-6-9-5-10(17)8-19-12(9)7-11(13)18/h5-8,15H,1-4H3,(H,20,21)
InChIKeyWBVNQBNBBQSRQO-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.12
Rot. Bonds4

About 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide

2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide (PubChem CID 57470531) has the molecular formula C16H18BrFN2O2S and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide
PubChem CID57470531
Molecular FormulaC16H18BrFN2O2S
Molecular Weight401.30 g/mol
Exact Mass400.03
IUPAC Name2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide
SMILESCSC(Oc1cc2cc(Br)cnc2cc1F)C(=O)NC(C)(C)C
InChIInChI=1S/C16H18BrFN2O2S/c1-16(2,3)20-14(21)15(23-4)22-13-6-9-5-10(17)8-19-12(9)7-11(13)18/h5-8,15H,1-4H3,(H,20,21)
InChIKeyWBVNQBNBBQSRQO-UHFFFAOYSA-N
XLogP4.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide (CID 57470531) is 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide is CSC(Oc1cc2cc(Br)cnc2cc1F)C(=O)NC(C)(C)C.
What is the InChIKey of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide?
The InChIKey is WBVNQBNBBQSRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O2S/c1-16(2,3)20-14(21)15(23-4)22-13-6-9-5-10(17)8-19-12(9)7-11(13)18/h5-8,15H,1-4H3,(H,20,21).
What are the key properties of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide?
2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide has a molecular weight of 401.30 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide is sourced from PubChem (CID 57470531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).