2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide

C22H25BrN2O3S — CID 68511844

IUPAC2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC=CCOCC#CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(Br)cc2c1)SC
InChIInChI=1S/C22H25BrN2O3S/c1-6-9-27-10-7-8-22(3,4)25-20(26)21(29-5)28-18-11-15(2)19-16(13-18)12-17(23)14-24-19/h6,11-14,21H,1,9-10H2,2-5H3,(H,25,26)
InChIKeyXQSARQUIYKFSBK-UHFFFAOYSA-N
MW477.42 g/mol
LogP4.47
Rot. Bonds8

About 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide

2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 68511844) has the molecular formula C22H25BrN2O3S and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID68511844
Molecular FormulaC22H25BrN2O3S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC=CCOCC#CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(Br)cc2c1)SC
InChIInChI=1S/C22H25BrN2O3S/c1-6-9-27-10-7-8-22(3,4)25-20(26)21(29-5)28-18-11-15(2)19-16(13-18)12-17(23)14-24-19/h6,11-14,21H,1,9-10H2,2-5H3,(H,25,26)
InChIKeyXQSARQUIYKFSBK-UHFFFAOYSA-N
XLogP4.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide (CID 68511844) is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide is C=CCOCC#CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(Br)cc2c1)SC.
What is the InChIKey of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is XQSARQUIYKFSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3S/c1-6-9-27-10-7-8-22(3,4)25-20(26)21(29-5)28-18-11-15(2)19-16(13-18)12-17(23)14-24-19/h6,11-14,21H,1,9-10H2,2-5H3,(H,25,26).
What are the key properties of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide?
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 477.42 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 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-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 68511844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).