2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide

C19H21FN2O2S — CID 59565393

IUPAC2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)CF)cc2c1
InChIInChI=1S/C19H21FN2O2S/c1-6-13-8-14-9-15(7-12(2)16(14)21-10-13)24-18(25-5)17(23)22-19(3,4)11-20/h1,7-10,18H,11H2,2-5H3,(H,22,23)
InChIKeySDKRQBPOPYZEST-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.46
Rot. Bonds6

About 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide

2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide (PubChem CID 59565393) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide
PubChem CID59565393
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)CF)cc2c1
InChIInChI=1S/C19H21FN2O2S/c1-6-13-8-14-9-15(7-12(2)16(14)21-10-13)24-18(25-5)17(23)22-19(3,4)11-20/h1,7-10,18H,11H2,2-5H3,(H,22,23)
InChIKeySDKRQBPOPYZEST-UHFFFAOYSA-N
XLogP3.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.46
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-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide (CID 59565393) is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide is C#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)CF)cc2c1.
What is the InChIKey of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide?
The InChIKey is SDKRQBPOPYZEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-6-13-8-14-9-15(7-12(2)16(14)21-10-13)24-18(25-5)17(23)22-19(3,4)11-20/h1,7-10,18H,11H2,2-5H3,(H,22,23).
What are the key properties of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide?
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide has a molecular weight of 360.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 59565393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).