2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide

C21H21FN2O3S — CID 59565280

IUPAC2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide
SMILESC#CCOCC(C)(C)NC(=O)C(Oc1cc2cc(C#C)cnc2cc1F)SC
InChIInChI=1S/C21H21FN2O3S/c1-6-8-26-13-21(3,4)24-19(25)20(28-5)27-18-10-15-9-14(7-2)12-23-17(15)11-16(18)22/h1-2,9-12,20H,8,13H2,3-5H3,(H,24,25)
InChIKeyAGICXJSKJFZBMC-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.97
Rot. Bonds8

About 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide

2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide (PubChem CID 59565280) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide
PubChem CID59565280
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide
SMILESC#CCOCC(C)(C)NC(=O)C(Oc1cc2cc(C#C)cnc2cc1F)SC
InChIInChI=1S/C21H21FN2O3S/c1-6-8-26-13-21(3,4)24-19(25)20(28-5)27-18-10-15-9-14(7-2)12-23-17(15)11-16(18)22/h1-2,9-12,20H,8,13H2,3-5H3,(H,24,25)
InChIKeyAGICXJSKJFZBMC-UHFFFAOYSA-N
XLogP2.97
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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': '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 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide (CID 59565280) is 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide is C#CCOCC(C)(C)NC(=O)C(Oc1cc2cc(C#C)cnc2cc1F)SC.
What is the InChIKey of 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide?
The InChIKey is AGICXJSKJFZBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-6-8-26-13-21(3,4)24-19(25)20(28-5)27-18-10-15-9-14(7-2)12-23-17(15)11-16(18)22/h1-2,9-12,20H,8,13H2,3-5H3,(H,24,25).
What are the key properties of 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide?
2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide has a molecular weight of 400.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 59565280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).