2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

C21H21FN2O3S — CID 59565267

IUPAC2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(F)cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2c1
InChIInChI=1S/C21H21FN2O3S/c1-6-14-10-15-11-16(12-17(22)18(15)23-13-14)27-20(28-5)19(25)24-21(2,3)8-7-9-26-4/h1,10-13,20H,9H2,2-5H3,(H,24,25)
InChIKeyUMQNMJAGQOMERW-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.97
Rot. Bonds6

About 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 59565267) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID59565267
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(F)cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2c1
InChIInChI=1S/C21H21FN2O3S/c1-6-14-10-15-11-16(12-17(22)18(15)23-13-14)27-20(28-5)19(25)24-21(2,3)8-7-9-26-4/h1,10-13,20H,9H2,2-5H3,(H,24,25)
InChIKeyUMQNMJAGQOMERW-UHFFFAOYSA-N
XLogP2.97
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.97
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (CID 59565267) is 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is C#Cc1cnc2c(F)cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2c1.
What is the InChIKey of 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is UMQNMJAGQOMERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-6-14-10-15-11-16(12-17(22)18(15)23-13-14)27-20(28-5)19(25)24-21(2,3)8-7-9-26-4/h1,10-13,20H,9H2,2-5H3,(H,24,25).
What are the key properties of 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 400.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 59565267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).