N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide

C16H18FIN2O2S — CID 57495744

IUPACN-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESCSC(Oc1cc2cc(I)cnc2cc1F)C(=O)NC(C)(C)C
InChIInChI=1S/C16H18FIN2O2S/c1-16(2,3)20-14(21)15(23-4)22-13-6-9-5-10(18)8-19-12(9)7-11(13)17/h5-8,15H,1-4H3,(H,20,21)
InChIKeySHZQAHXIJFPCDH-UHFFFAOYSA-N
MW448.30 g/mol
LogP3.96
Rot. Bonds4

About N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 57495744) has the molecular formula C16H18FIN2O2S and a molecular weight of 448.30 g/mol. Its IUPAC name is N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID57495744
Molecular FormulaC16H18FIN2O2S
Molecular Weight448.30 g/mol
Exact Mass448.01
IUPAC NameN-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESCSC(Oc1cc2cc(I)cnc2cc1F)C(=O)NC(C)(C)C
InChIInChI=1S/C16H18FIN2O2S/c1-16(2,3)20-14(21)15(23-4)22-13-6-9-5-10(18)8-19-12(9)7-11(13)17/h5-8,15H,1-4H3,(H,20,21)
InChIKeySHZQAHXIJFPCDH-UHFFFAOYSA-N
XLogP3.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 53.96
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 N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 57495744) is N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide is CSC(Oc1cc2cc(I)cnc2cc1F)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is SHZQAHXIJFPCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FIN2O2S/c1-16(2,3)20-14(21)15(23-4)22-13-6-9-5-10(18)8-19-12(9)7-11(13)17/h5-8,15H,1-4H3,(H,20,21).
What are the key properties of N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 448.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(7-fluoro-3-iodoquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 57495744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).