2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide

C22H20N2O3S — CID 87564991

IUPAC2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide
SMILESC#CCOC(C)(C#CC)NC(=O)C(Oc1ccc2ncc(C#C)cc2c1)SC
InChIInChI=1S/C22H20N2O3S/c1-6-11-22(4,26-12-7-2)24-20(25)21(28-5)27-18-9-10-19-17(14-18)13-16(8-3)15-23-19/h2-3,9-10,13-15,21H,12H2,1,4-5H3,(H,24,25)
InChIKeyODOXKJJPJXIXNW-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.79
Rot. Bonds7

About 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide

2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide (PubChem CID 87564991) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide
PubChem CID87564991
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide
SMILESC#CCOC(C)(C#CC)NC(=O)C(Oc1ccc2ncc(C#C)cc2c1)SC
InChIInChI=1S/C22H20N2O3S/c1-6-11-22(4,26-12-7-2)24-20(25)21(28-5)27-18-9-10-19-17(14-18)13-16(8-3)15-23-19/h2-3,9-10,13-15,21H,12H2,1,4-5H3,(H,24,25)
InChIKeyODOXKJJPJXIXNW-UHFFFAOYSA-N
XLogP2.79
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide?
The IUPAC name of 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide (CID 87564991) is 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide.
What is the SMILES notation for 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide?
The canonical SMILES for 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide is C#CCOC(C)(C#CC)NC(=O)C(Oc1ccc2ncc(C#C)cc2c1)SC.
What is the InChIKey of 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide?
The InChIKey is ODOXKJJPJXIXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-6-11-22(4,26-12-7-2)24-20(25)21(28-5)27-18-9-10-19-17(14-18)13-16(8-3)15-23-19/h2-3,9-10,13-15,21H,12H2,1,4-5H3,(H,24,25).
What are the key properties of 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide?
2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide is sourced from PubChem (CID 87564991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).