N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide

C22H23FN2O3S — CID 59565292

IUPACN-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2cc(F)c(OC(SC)C(=O)NC(C)(C)C#CCOCC)cc2c1
InChIInChI=1S/C22H23FN2O3S/c1-6-15-11-16-12-19(17(23)13-18(16)24-14-15)28-21(29-5)20(26)25-22(3,4)9-8-10-27-7-2/h1,11-14,21H,7,10H2,2-5H3,(H,25,26)
InChIKeyKLEPTZGQVMKCCK-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.36
Rot. Bonds7

About N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 59565292) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID59565292
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC NameN-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2cc(F)c(OC(SC)C(=O)NC(C)(C)C#CCOCC)cc2c1
InChIInChI=1S/C22H23FN2O3S/c1-6-15-11-16-12-19(17(23)13-18(16)24-14-15)28-21(29-5)20(26)25-22(3,4)9-8-10-27-7-2/h1,11-14,21H,7,10H2,2-5H3,(H,25,26)
InChIKeyKLEPTZGQVMKCCK-UHFFFAOYSA-N
XLogP3.36
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 59565292) is N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide is C#Cc1cnc2cc(F)c(OC(SC)C(=O)NC(C)(C)C#CCOCC)cc2c1.
What is the InChIKey of N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is KLEPTZGQVMKCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-6-15-11-16-12-19(17(23)13-18(16)24-14-15)28-21(29-5)20(26)25-22(3,4)9-8-10-27-7-2/h1,11-14,21H,7,10H2,2-5H3,(H,25,26).
What are the key properties of N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 414.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 59565292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).