2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide

C19H21BrN2O3S — CID 142783855

IUPAC2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide
SMILESCSC(Oc1cc(C)c2ncc(Br)cc2c1)(C(N)=O)C(C)(C)C#CCO
InChIInChI=1S/C19H21BrN2O3S/c1-12-8-15(10-13-9-14(20)11-22-16(12)13)25-19(26-4,17(21)24)18(2,3)6-5-7-23/h8-11,23H,7H2,1-4H3,(H2,21,24)
InChIKeyUEEDMQXJEDEWIU-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.25
Rot. Bonds5

About 2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide

2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide (PubChem CID 142783855) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide.

Molecular Properties

Compound Name2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide
PubChem CID142783855
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide
SMILESCSC(Oc1cc(C)c2ncc(Br)cc2c1)(C(N)=O)C(C)(C)C#CCO
InChIInChI=1S/C19H21BrN2O3S/c1-12-8-15(10-13-9-14(20)11-22-16(12)13)25-19(26-4,17(21)24)18(2,3)6-5-7-23/h8-11,23H,7H2,1-4H3,(H2,21,24)
InChIKeyUEEDMQXJEDEWIU-UHFFFAOYSA-N
XLogP3.25
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
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-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide?
The IUPAC name of 2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide (CID 142783855) is 2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide.
What is the SMILES notation for 2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide?
The canonical SMILES for 2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide is CSC(Oc1cc(C)c2ncc(Br)cc2c1)(C(N)=O)C(C)(C)C#CCO.
What is the InChIKey of 2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide?
The InChIKey is UEEDMQXJEDEWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-12-8-15(10-13-9-14(20)11-22-16(12)13)25-19(26-4,17(21)24)18(2,3)6-5-7-23/h8-11,23H,7H2,1-4H3,(H2,21,24).
What are the key properties of 2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide?
2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide has a molecular weight of 437.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-8-methylquinolin-6-yl)oxy-6-hydroxy-3,3-dimethyl-2-methylsulfanylhex-4-ynamide is sourced from PubChem (CID 142783855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).