N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide

C18H17N3O2S — CID 59565366

IUPACN-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C)C#N)cc2c1
InChIInChI=1S/C18H17N3O2S/c1-5-12-8-13-9-14(6-7-15(13)20-10-12)23-17(24-4)16(22)21-18(2,3)11-19/h1,6-10,17H,2-4H3,(H,21,22)
InChIKeyNHKQSTQLIPOXHC-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.70
Rot. Bonds5

About N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 59565366) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID59565366
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C)C#N)cc2c1
InChIInChI=1S/C18H17N3O2S/c1-5-12-8-13-9-14(6-7-15(13)20-10-12)23-17(24-4)16(22)21-18(2,3)11-19/h1,6-10,17H,2-4H3,(H,21,22)
InChIKeyNHKQSTQLIPOXHC-UHFFFAOYSA-N
XLogP2.70
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.70
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 N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 59565366) is N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide is C#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C)C#N)cc2c1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is NHKQSTQLIPOXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-5-12-8-13-9-14(6-7-15(13)20-10-12)23-17(24-4)16(22)21-18(2,3)11-19/h1,6-10,17H,2-4H3,(H,21,22).
What are the key properties of N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 339.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 59565366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).