2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide

C17H20IN3O3S — CID 91511525

IUPAC2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide
SMILESCONC=CC(C)NC(=O)C(Oc1ccc2ncc(I)cc2c1)SC
InChIInChI=1S/C17H20IN3O3S/c1-11(6-7-20-23-2)21-16(22)17(25-3)24-14-4-5-15-12(9-14)8-13(18)10-19-15/h4-11,17,20H,1-3H3,(H,21,22)
InChIKeyQKOWYTUERKUDKW-UHFFFAOYSA-N
MW473.34 g/mol
LogP3.08
Rot. Bonds8

About 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide

2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide (PubChem CID 91511525) has the molecular formula C17H20IN3O3S and a molecular weight of 473.34 g/mol. Its IUPAC name is 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide
PubChem CID91511525
Molecular FormulaC17H20IN3O3S
Molecular Weight473.34 g/mol
Exact Mass473.03
IUPAC Name2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide
SMILESCONC=CC(C)NC(=O)C(Oc1ccc2ncc(I)cc2c1)SC
InChIInChI=1S/C17H20IN3O3S/c1-11(6-7-20-23-2)21-16(22)17(25-3)24-14-4-5-15-12(9-14)8-13(18)10-19-15/h4-11,17,20H,1-3H3,(H,21,22)
InChIKeyQKOWYTUERKUDKW-UHFFFAOYSA-N
XLogP3.08
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide (CID 91511525) is 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide is CONC=CC(C)NC(=O)C(Oc1ccc2ncc(I)cc2c1)SC.
What is the InChIKey of 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide?
The InChIKey is QKOWYTUERKUDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O3S/c1-11(6-7-20-23-2)21-16(22)17(25-3)24-14-4-5-15-12(9-14)8-13(18)10-19-15/h4-11,17,20H,1-3H3,(H,21,22).
What are the key properties of 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide?
2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide has a molecular weight of 473.34 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 91511525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).