2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide

C17H17FN2O2S — CID 90101516

IUPAC2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCF)cc2c1
InChIInChI=1S/C17H17FN2O2S/c1-4-12-8-13-9-14(7-11(2)15(13)20-10-12)22-17(23-3)16(21)19-6-5-18/h1,7-10,17H,5-6H2,2-3H3,(H,19,21)
InChIKeyFTROJHYITVGKDZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.68
Rot. Bonds6

About 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide

2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide (PubChem CID 90101516) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide
PubChem CID90101516
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCF)cc2c1
InChIInChI=1S/C17H17FN2O2S/c1-4-12-8-13-9-14(7-11(2)15(13)20-10-12)22-17(23-3)16(21)19-6-5-18/h1,7-10,17H,5-6H2,2-3H3,(H,19,21)
InChIKeyFTROJHYITVGKDZ-UHFFFAOYSA-N
XLogP2.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.68
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-(2-fluoroethyl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide (CID 90101516) is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide is C#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCF)cc2c1.
What is the InChIKey of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide?
The InChIKey is FTROJHYITVGKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-4-12-8-13-9-14(7-11(2)15(13)20-10-12)22-17(23-3)16(21)19-6-5-18/h1,7-10,17H,5-6H2,2-3H3,(H,19,21).
What are the key properties of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide?
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide has a molecular weight of 332.40 g/mol, XLogP of 2.68, 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-(2-fluoroethyl)-2-methylsulfanylacetamide is sourced from PubChem (CID 90101516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).