N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide

C23H26N2O4S — CID 59565365

IUPACN-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#CCOCC(C)(COCC)NC(=O)C(Oc1ccc2ncc(C#C)cc2c1)SC
InChIInChI=1S/C23H26N2O4S/c1-6-11-28-16-23(4,15-27-8-3)25-21(26)22(30-5)29-19-9-10-20-18(13-19)12-17(7-2)14-24-20/h1-2,9-10,12-14,22H,8,11,15-16H2,3-5H3,(H,25,26)
InChIKeyJEAXYNYTXMJBFI-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.85
Rot. Bonds11

About N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 59565365) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID59565365
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#CCOCC(C)(COCC)NC(=O)C(Oc1ccc2ncc(C#C)cc2c1)SC
InChIInChI=1S/C23H26N2O4S/c1-6-11-28-16-23(4,15-27-8-3)25-21(26)22(30-5)29-19-9-10-20-18(13-19)12-17(7-2)14-24-20/h1-2,9-10,12-14,22H,8,11,15-16H2,3-5H3,(H,25,26)
InChIKeyJEAXYNYTXMJBFI-UHFFFAOYSA-N
XLogP2.85
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide
CID 87564991
N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 87121958
N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565366
2-(3-ethynylquinolin-6-yl)oxy-N-(4-methoxy-2-methylbutan-2-yl)-2-methylsulfanylacetamide
CID 59565419
N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 70834367
N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565478
2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide
CID 91088136
7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine
CID 89171428
2-(8-bromo-3-ethynylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565479
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565441
2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565274
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
CID 90008118

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 59565365) is N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide is C#CCOCC(C)(COCC)NC(=O)C(Oc1ccc2ncc(C#C)cc2c1)SC.
What is the InChIKey of N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is JEAXYNYTXMJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-6-11-28-16-23(4,15-27-8-3)25-21(26)22(30-5)29-19-9-10-20-18(13-19)12-17(7-2)14-24-20/h1-2,9-10,12-14,22H,8,11,15-16H2,3-5H3,(H,25,26).
What are the key properties of N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 426.54 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 59565365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).