2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid

C12H9FINO3S — CID 57495746

IUPAC2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid
SMILESCSC(Oc1cc2cc(I)cnc2cc1F)C(=O)O
InChIInChI=1S/C12H9FINO3S/c1-19-12(11(16)17)18-10-3-6-2-7(14)5-15-9(6)4-8(10)13/h2-5,12H,1H3,(H,16,17)
InChIKeyVVZKPLVRSDKKKG-UHFFFAOYSA-N
MW393.18 g/mol
LogP3.13
Rot. Bonds4

About 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid

2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid (PubChem CID 57495746) has the molecular formula C12H9FINO3S and a molecular weight of 393.18 g/mol. Its IUPAC name is 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid.

Molecular Properties

Compound Name2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid
PubChem CID57495746
Molecular FormulaC12H9FINO3S
Molecular Weight393.18 g/mol
Exact Mass392.93
IUPAC Name2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid
SMILESCSC(Oc1cc2cc(I)cnc2cc1F)C(=O)O
InChIInChI=1S/C12H9FINO3S/c1-19-12(11(16)17)18-10-3-6-2-7(14)5-15-9(6)4-8(10)13/h2-5,12H,1H3,(H,16,17)
InChIKeyVVZKPLVRSDKKKG-UHFFFAOYSA-N
XLogP3.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid?
The IUPAC name of 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid (CID 57495746) is 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid.
What is the SMILES notation for 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid?
The canonical SMILES for 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid is CSC(Oc1cc2cc(I)cnc2cc1F)C(=O)O.
What is the InChIKey of 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid?
The InChIKey is VVZKPLVRSDKKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FINO3S/c1-19-12(11(16)17)18-10-3-6-2-7(14)5-15-9(6)4-8(10)13/h2-5,12H,1H3,(H,16,17).
What are the key properties of 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid?
2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid has a molecular weight of 393.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetic acid is sourced from PubChem (CID 57495746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).