2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide

C19H17BrN2O2S — CID 59565479

IUPAC2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(Br)cc(OC(SC)C(=O)NC(C)(C)C#C)cc2c1
InChIInChI=1S/C19H17BrN2O2S/c1-6-12-8-13-9-14(10-15(20)16(13)21-11-12)24-18(25-5)17(23)22-19(3,4)7-2/h1-2,8-11,18H,3-5H3,(H,22,23)
InChIKeyBVWXHDOJPOTHRH-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.57
Rot. Bonds5

About 2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide

2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 59565479) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID59565479
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(Br)cc(OC(SC)C(=O)NC(C)(C)C#C)cc2c1
InChIInChI=1S/C19H17BrN2O2S/c1-6-12-8-13-9-14(10-15(20)16(13)21-11-12)24-18(25-5)17(23)22-19(3,4)7-2/h1-2,8-11,18H,3-5H3,(H,22,23)
InChIKeyBVWXHDOJPOTHRH-UHFFFAOYSA-N
XLogP3.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide (CID 59565479) is 2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide is C#Cc1cnc2c(Br)cc(OC(SC)C(=O)NC(C)(C)C#C)cc2c1.
What is the InChIKey of 2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is BVWXHDOJPOTHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-6-12-8-13-9-14(10-15(20)16(13)21-11-12)24-18(25-5)17(23)22-19(3,4)7-2/h1-2,8-11,18H,3-5H3,(H,22,23).
What are the key properties of 2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 417.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 59565479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).