2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

C22H28N2O4S — CID 89432942

IUPAC2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCCOc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2c1
InChIInChI=1S/C22H28N2O4S/c1-7-27-18-13-16-12-17(11-15(2)19(16)23-14-18)28-21(29-6)20(25)24-22(3,4)9-8-10-26-5/h11-14,21H,7,10H2,1-6H3,(H,24,25)
InChIKeyXJJBGSDLIPXZFZ-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.55
Rot. Bonds8

About 2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 89432942) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID89432942
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCCOc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2c1
InChIInChI=1S/C22H28N2O4S/c1-7-27-18-13-16-12-17(11-15(2)19(16)23-14-18)28-21(29-6)20(25)24-22(3,4)9-8-10-26-5/h11-14,21H,7,10H2,1-6H3,(H,24,25)
InChIKeyXJJBGSDLIPXZFZ-UHFFFAOYSA-N
XLogP3.55
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.55
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-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (CID 89432942) is 2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is CCOc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2c1.
What is the InChIKey of 2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is XJJBGSDLIPXZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-7-27-18-13-16-12-17(11-15(2)19(16)23-14-18)28-21(29-6)20(25)24-22(3,4)9-8-10-26-5/h11-14,21H,7,10H2,1-6H3,(H,24,25).
What are the key properties of 2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 416.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 89432942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).