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

C35H37FN4O4S2 — CID 138504588

IUPAC2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCC)cc2c1.C#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCF)cc2c1
InChIInChI=1S/C18H20N2O2S.C17H17FN2O2S/c1-5-7-19-17(21)18(23-4)22-15-8-12(3)16-14(10-15)9-13(6-2)11-20-16;1-4-12-8-13-9-14(7-11(2)15(13)20-10-12)22-17(23-3)16(21)19-6-5-18/h2,8-11,18H,5,7H2,1,3-4H3,(H,19,21);1,7-10,17H,5-6H2,2-3H3,(H,19,21)
InChIKeyGLZALAXKHPWRJV-UHFFFAOYSA-N
MW660.84 g/mol
LogP5.80
Rot. Bonds12

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

2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide (PubChem CID 138504588) has the molecular formula C35H37FN4O4S2 and a molecular weight of 660.84 g/mol. Its IUPAC name is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
PubChem CID138504588
Molecular FormulaC35H37FN4O4S2
Molecular Weight660.84 g/mol
Exact Mass660.22
IUPAC Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCC)cc2c1.C#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCF)cc2c1
InChIInChI=1S/C18H20N2O2S.C17H17FN2O2S/c1-5-7-19-17(21)18(23-4)22-15-8-12(3)16-14(10-15)9-13(6-2)11-20-16;1-4-12-8-13-9-14(7-11(2)15(13)20-10-12)22-17(23-3)16(21)19-6-5-18/h2,8-11,18H,5,7H2,1,3-4H3,(H,19,21);1,7-10,17H,5-6H2,2-3H3,(H,19,21)
InChIKeyGLZALAXKHPWRJV-UHFFFAOYSA-N
XLogP5.80
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide?
The IUPAC name of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide (CID 138504588) is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide.
What is the SMILES notation for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide?
The canonical SMILES for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide is C#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCC)cc2c1.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;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide?
The InChIKey is GLZALAXKHPWRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S.C17H17FN2O2S/c1-5-7-19-17(21)18(23-4)22-15-8-12(3)16-14(10-15)9-13(6-2)11-20-16;1-4-12-8-13-9-14(7-11(2)15(13)20-10-12)22-17(23-3)16(21)19-6-5-18/h2,8-11,18H,5,7H2,1,3-4H3,(H,19,21);1,7-10,17H,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-2-methylsulfanyl-N-propylacetamide?
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide has a molecular weight of 660.84 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide is sourced from PubChem (CID 138504588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).