N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide

C22H30IN3O3S — CID 140557275

IUPACN-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESCCCCON=CCC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC
InChIInChI=1S/C22H30IN3O3S/c1-6-7-10-28-25-9-8-22(3,4)26-20(27)21(30-5)29-18-11-15(2)19-16(13-18)12-17(23)14-24-19/h9,11-14,21H,6-8,10H2,1-5H3,(H,26,27)
InChIKeyZUPQQMBPOMNJKJ-UHFFFAOYSA-N
MW543.47 g/mol
LogP5.30
Rot. Bonds11

About N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 140557275) has the molecular formula C22H30IN3O3S and a molecular weight of 543.47 g/mol. Its IUPAC name is N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID140557275
Molecular FormulaC22H30IN3O3S
Molecular Weight543.47 g/mol
Exact Mass543.11
IUPAC NameN-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESCCCCON=CCC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC
InChIInChI=1S/C22H30IN3O3S/c1-6-7-10-28-25-9-8-22(3,4)26-20(27)21(30-5)29-18-11-15(2)19-16(13-18)12-17(23)14-24-19/h9,11-14,21H,6-8,10H2,1-5H3,(H,26,27)
InChIKeyZUPQQMBPOMNJKJ-UHFFFAOYSA-N
XLogP5.30
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 140557275) is N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide is CCCCON=CCC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC.
What is the InChIKey of N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is ZUPQQMBPOMNJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30IN3O3S/c1-6-7-10-28-25-9-8-22(3,4)26-20(27)21(30-5)29-18-11-15(2)19-16(13-18)12-17(23)14-24-19/h9,11-14,21H,6-8,10H2,1-5H3,(H,26,27).
What are the key properties of N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 543.47 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyimino-2-methylbutan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 140557275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).