N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide

C22H26FN3O3SSi — CID 59565430

IUPACN-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCC(C)(C#N)NC(=O)C(Oc1cc2cc(C#C[Si](C)(C)C)cnc2cc1F)SC
InChIInChI=1S/C22H26FN3O3SSi/c1-22(13-24,14-28-2)26-20(27)21(30-3)29-19-10-16-9-15(7-8-31(4,5)6)12-25-18(16)11-17(19)23/h9-12,21H,14H2,1-6H3,(H,26,27)
InChIKeyXNDPUTPHLKNOBN-UHFFFAOYSA-N
MW459.62 g/mol
LogP3.72
Rot. Bonds7

About N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide

N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide (PubChem CID 59565430) has the molecular formula C22H26FN3O3SSi and a molecular weight of 459.62 g/mol. Its IUPAC name is N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
PubChem CID59565430
Molecular FormulaC22H26FN3O3SSi
Molecular Weight459.62 g/mol
Exact Mass459.14
IUPAC NameN-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCC(C)(C#N)NC(=O)C(Oc1cc2cc(C#C[Si](C)(C)C)cnc2cc1F)SC
InChIInChI=1S/C22H26FN3O3SSi/c1-22(13-24,14-28-2)26-20(27)21(30-3)29-19-10-16-9-15(7-8-31(4,5)6)12-25-18(16)11-17(19)23/h9-12,21H,14H2,1-6H3,(H,26,27)
InChIKeyXNDPUTPHLKNOBN-UHFFFAOYSA-N
XLogP3.72
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide (CID 59565430) is N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide is COCC(C)(C#N)NC(=O)C(Oc1cc2cc(C#C[Si](C)(C)C)cnc2cc1F)SC.
What is the InChIKey of N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide?
The InChIKey is XNDPUTPHLKNOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3SSi/c1-22(13-24,14-28-2)26-20(27)21(30-3)29-19-10-16-9-15(7-8-31(4,5)6)12-25-18(16)11-17(19)23/h9-12,21H,14H2,1-6H3,(H,26,27).
What are the key properties of N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide?
N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide has a molecular weight of 459.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 59565430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).