2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide

C21H23BrN2O3S — CID 87480462

IUPAC2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide
SMILESCSC(Oc1cc(C)c2ncc(Br)cc2c1)C(=O)NC(C)(C)C#CC1(C)CO1
InChIInChI=1S/C21H23BrN2O3S/c1-13-8-16(10-14-9-15(22)11-23-17(13)14)27-19(28-5)18(25)24-20(2,3)6-7-21(4)12-26-21/h8-11,19H,12H2,1-5H3,(H,24,25)
InChIKeyIAAXCZMRTDRFJJ-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.06
Rot. Bonds5

About 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide

2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide (PubChem CID 87480462) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide
PubChem CID87480462
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide
SMILESCSC(Oc1cc(C)c2ncc(Br)cc2c1)C(=O)NC(C)(C)C#CC1(C)CO1
InChIInChI=1S/C21H23BrN2O3S/c1-13-8-16(10-14-9-15(22)11-23-17(13)14)27-19(28-5)18(25)24-20(2,3)6-7-21(4)12-26-21/h8-11,19H,12H2,1-5H3,(H,24,25)
InChIKeyIAAXCZMRTDRFJJ-UHFFFAOYSA-N
XLogP4.06
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.06
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': 'Three-membered_heterocycle', '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-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide (CID 87480462) is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide is CSC(Oc1cc(C)c2ncc(Br)cc2c1)C(=O)NC(C)(C)C#CC1(C)CO1.
What is the InChIKey of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide?
The InChIKey is IAAXCZMRTDRFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-13-8-16(10-14-9-15(22)11-23-17(13)14)27-19(28-5)18(25)24-20(2,3)6-7-21(4)12-26-21/h8-11,19H,12H2,1-5H3,(H,24,25).
What are the key properties of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide?
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide has a molecular weight of 463.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-4-(2-methyloxiran-2-yl)but-3-yn-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 87480462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).