ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate

C14H13FINO3S — CID 57495745

IUPACethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate
SMILESCCOC(=O)C(Oc1cc2cc(I)cnc2cc1F)SC
InChIInChI=1S/C14H13FINO3S/c1-3-19-13(18)14(21-2)20-12-5-8-4-9(16)7-17-11(8)6-10(12)15/h4-7,14H,3H2,1-2H3
InChIKeyLXWXYSJNFNOYQA-UHFFFAOYSA-N
MW421.23 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate

ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate (PubChem CID 57495745) has the molecular formula C14H13FINO3S and a molecular weight of 421.23 g/mol. Its IUPAC name is ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate
PubChem CID57495745
Molecular FormulaC14H13FINO3S
Molecular Weight421.23 g/mol
Exact Mass420.96
IUPAC Nameethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate
SMILESCCOC(=O)C(Oc1cc2cc(I)cnc2cc1F)SC
InChIInChI=1S/C14H13FINO3S/c1-3-19-13(18)14(21-2)20-12-5-8-4-9(16)7-17-11(8)6-10(12)15/h4-7,14H,3H2,1-2H3
InChIKeyLXWXYSJNFNOYQA-UHFFFAOYSA-N
XLogP3.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate?
The IUPAC name of ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate (CID 57495745) is ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate.
What is the SMILES notation for ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate?
The canonical SMILES for ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate is CCOC(=O)C(Oc1cc2cc(I)cnc2cc1F)SC.
What is the InChIKey of ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate?
The InChIKey is LXWXYSJNFNOYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FINO3S/c1-3-19-13(18)14(21-2)20-12-5-8-4-9(16)7-17-11(8)6-10(12)15/h4-7,14H,3H2,1-2H3.
What are the key properties of ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate?
ethyl 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate has a molecular weight of 421.23 g/mol, XLogP of 3.61, 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-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetate is sourced from PubChem (CID 57495745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).