2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

C21H25BrN2O3S — CID 68513096

IUPAC2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCCc1cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2cc(Br)cnc12
InChIInChI=1S/C21H25BrN2O3S/c1-6-14-11-17(12-15-10-16(22)13-23-18(14)15)27-20(28-5)19(25)24-21(2,3)8-7-9-26-4/h10-13,20H,6,9H2,1-5H3,(H,24,25)
InChIKeyGDGXRUPPGHJFSC-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.17
Rot. Bonds7

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

2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 68513096) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID68513096
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCCc1cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2cc(Br)cnc12
InChIInChI=1S/C21H25BrN2O3S/c1-6-14-11-17(12-15-10-16(22)13-23-18(14)15)27-20(28-5)19(25)24-21(2,3)8-7-9-26-4/h10-13,20H,6,9H2,1-5H3,(H,24,25)
InChIKeyGDGXRUPPGHJFSC-UHFFFAOYSA-N
XLogP4.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.17
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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Related Compounds

(2~{r})-2-(3-Ethynylquinolin-6-Yl)oxy-2-Methoxy-~{n}-[(1~{e})-1-Methoxyimino-2-Methyl-Propan-2-Yl]ethanamide
CID 129011278
2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide
CID 57470531
N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 57495744
2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 57495748
N-(1-cyano-2-fluoro-1-methyl-ethyl)-2-(3-ethynyl-quinolin-6-yloxy)-2-methylsulfanyl-acetamide
CID 59565266
2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565267
N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565268
2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide
CID 59565269
2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565274
N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565275
N-tert-butyl-2-(3-ethynyl-8-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565279
2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxypropan-2-yl)-2-methylsulfanylacetamide
CID 59565280

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (CID 68513096) is 2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is CCc1cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2cc(Br)cnc12.
What is the InChIKey of 2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is GDGXRUPPGHJFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-6-14-11-17(12-15-10-16(22)13-23-18(14)15)27-20(28-5)19(25)24-21(2,3)8-7-9-26-4/h10-13,20H,6,9H2,1-5H3,(H,24,25).
What are the key properties of 2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 465.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 68513096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).