ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate

C20H24FNO3SSi — CID 66751658

IUPACethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate
SMILESCCOC(=O)C(Oc1cc2cc(C#C[Si](C)(C)C)cnc2c(C)c1F)SC
InChIInChI=1S/C20H24FNO3SSi/c1-7-24-19(23)20(26-3)25-16-11-15-10-14(8-9-27(4,5)6)12-22-18(15)13(2)17(16)21/h10-12,20H,7H2,1-6H3
InChIKeyCSCUQJKCJBGFKR-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.54
Rot. Bonds5

About ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate

ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate (PubChem CID 66751658) has the molecular formula C20H24FNO3SSi and a molecular weight of 405.57 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate
PubChem CID66751658
Molecular FormulaC20H24FNO3SSi
Molecular Weight405.57 g/mol
Exact Mass405.12
IUPAC Nameethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate
SMILESCCOC(=O)C(Oc1cc2cc(C#C[Si](C)(C)C)cnc2c(C)c1F)SC
InChIInChI=1S/C20H24FNO3SSi/c1-7-24-19(23)20(26-3)25-16-11-15-10-14(8-9-27(4,5)6)12-22-18(15)13(2)17(16)21/h10-12,20H,7H2,1-6H3
InChIKeyCSCUQJKCJBGFKR-UHFFFAOYSA-N
XLogP4.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(3-Iodo-7-fluoro-quinolin-6-yloxy)-methylsulfanyl-acetic acid ethyl ester
CID 57495745
(3-Iodo-7-fluoro-quinolin-6-yloxy)-methylsulfanyl-acetic acid
CID 57495746
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
2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide
CID 59565282
N-(5-ethoxy-2-methylpent-3-yn-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565292
N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methyl-quinolin-6-yloxy)-2-methylsulfanyl-acetamide
CID 59565293

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate?
The IUPAC name of ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate (CID 66751658) is ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate.
What is the SMILES notation for ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate?
The canonical SMILES for ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate is CCOC(=O)C(Oc1cc2cc(C#C[Si](C)(C)C)cnc2c(C)c1F)SC.
What is the InChIKey of ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate?
The InChIKey is CSCUQJKCJBGFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3SSi/c1-7-24-19(23)20(26-3)25-16-11-15-10-14(8-9-27(4,5)6)12-22-18(15)13(2)17(16)21/h10-12,20H,7H2,1-6H3.
What are the key properties of ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate?
ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate has a molecular weight of 405.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-fluoro-8-methyl-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetate is sourced from PubChem (CID 66751658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).