2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

C19H20BrFN2O3S — CID 57495748

IUPAC2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCOCC#CC(C)(C)NC(=O)C(Oc1cc2cc(Br)cnc2cc1F)SC
InChIInChI=1S/C19H20BrFN2O3S/c1-19(2,6-5-7-25-3)23-17(24)18(27-4)26-16-9-12-8-13(20)11-22-15(12)10-14(16)21/h8-11,18H,7H2,1-4H3,(H,23,24)
InChIKeyXPSNPXLPYOYXIT-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.75
Rot. Bonds6

About 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 57495748) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID57495748
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCOCC#CC(C)(C)NC(=O)C(Oc1cc2cc(Br)cnc2cc1F)SC
InChIInChI=1S/C19H20BrFN2O3S/c1-19(2,6-5-7-25-3)23-17(24)18(27-4)26-16-9-12-8-13(20)11-22-15(12)10-14(16)21/h8-11,18H,7H2,1-4H3,(H,23,24)
InChIKeyXPSNPXLPYOYXIT-UHFFFAOYSA-N
XLogP3.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (CID 57495748) is 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is COCC#CC(C)(C)NC(=O)C(Oc1cc2cc(Br)cnc2cc1F)SC.
What is the InChIKey of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is XPSNPXLPYOYXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c1-19(2,6-5-7-25-3)23-17(24)18(27-4)26-16-9-12-8-13(20)11-22-15(12)10-14(16)21/h8-11,18H,7H2,1-4H3,(H,23,24).
What are the key properties of 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 455.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 57495748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).