2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide

C21H22N2O3S — CID 59565441

IUPAC2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C#C)COC)cc2c1
InChIInChI=1S/C21H22N2O3S/c1-7-15-10-16-11-17(9-14(3)18(16)22-12-15)26-20(27-6)19(24)23-21(4,8-2)13-25-5/h1-2,9-12,20H,13H2,3-6H3,(H,23,24)
InChIKeyIDROYXIMPJIZCF-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.75
Rot. Bonds7

About 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide

2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 59565441) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID59565441
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C#C)COC)cc2c1
InChIInChI=1S/C21H22N2O3S/c1-7-15-10-16-11-17(9-14(3)18(16)22-12-15)26-20(27-6)19(24)23-21(4,8-2)13-25-5/h1-2,9-12,20H,13H2,3-6H3,(H,23,24)
InChIKeyIDROYXIMPJIZCF-UHFFFAOYSA-N
XLogP2.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.75
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-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide (CID 59565441) is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide is C#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C#C)COC)cc2c1.
What is the InChIKey of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is IDROYXIMPJIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-7-15-10-16-11-17(9-14(3)18(16)22-12-15)26-20(27-6)19(24)23-21(4,8-2)13-25-5/h1-2,9-12,20H,13H2,3-6H3,(H,23,24).
What are the key properties of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 382.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 59565441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).