2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide

C19H19N3O3S — CID 91088136

IUPAC2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide
SMILESC#Cc1cnc2ccc(OC(SC)C(=O)NC3(CN=O)CCC3)cc2c1
InChIInChI=1S/C19H19N3O3S/c1-3-13-9-14-10-15(5-6-16(14)20-11-13)25-18(26-2)17(23)22-19(12-21-24)7-4-8-19/h1,5-6,9-11,18H,4,7-8,12H2,2H3,(H,22,23)
InChIKeyWNSWISUKRVOWPE-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.09
Rot. Bonds7

About 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide

2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide (PubChem CID 91088136) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide.

Molecular Properties

Compound Name2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide
PubChem CID91088136
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide
SMILESC#Cc1cnc2ccc(OC(SC)C(=O)NC3(CN=O)CCC3)cc2c1
InChIInChI=1S/C19H19N3O3S/c1-3-13-9-14-10-15(5-6-16(14)20-11-13)25-18(26-2)17(23)22-19(12-21-24)7-4-8-19/h1,5-6,9-11,18H,4,7-8,12H2,2H3,(H,22,23)
InChIKeyWNSWISUKRVOWPE-UHFFFAOYSA-N
XLogP3.09
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide?
The IUPAC name of 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide (CID 91088136) is 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide.
What is the SMILES notation for 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide?
The canonical SMILES for 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide is C#Cc1cnc2ccc(OC(SC)C(=O)NC3(CN=O)CCC3)cc2c1.
What is the InChIKey of 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide?
The InChIKey is WNSWISUKRVOWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-13-9-14-10-15(5-6-16(14)20-11-13)25-18(26-2)17(23)22-19(12-21-24)7-4-8-19/h1,5-6,9-11,18H,4,7-8,12H2,2H3,(H,22,23).
What are the key properties of 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide?
2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide has a molecular weight of 369.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide is sourced from PubChem (CID 91088136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).