N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide

C18H19IN4O3S — CID 90894726

IUPACN-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESCON=CC(C)(C#N)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC
InChIInChI=1S/C18H19IN4O3S/c1-11-5-14(7-12-6-13(19)8-21-15(11)12)26-17(27-4)16(24)23-18(2,9-20)10-22-25-3/h5-8,10,17H,1-4H3,(H,23,24)
InChIKeyKAOLPCNMMOZXPI-UHFFFAOYSA-N
MW498.35 g/mol
LogP3.25
Rot. Bonds7

About N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 90894726) has the molecular formula C18H19IN4O3S and a molecular weight of 498.35 g/mol. Its IUPAC name is N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID90894726
Molecular FormulaC18H19IN4O3S
Molecular Weight498.35 g/mol
Exact Mass498.02
IUPAC NameN-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESCON=CC(C)(C#N)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC
InChIInChI=1S/C18H19IN4O3S/c1-11-5-14(7-12-6-13(19)8-21-15(11)12)26-17(27-4)16(24)23-18(2,9-20)10-22-25-3/h5-8,10,17H,1-4H3,(H,23,24)
InChIKeyKAOLPCNMMOZXPI-UHFFFAOYSA-N
XLogP3.25
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 90894726) is N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide is CON=CC(C)(C#N)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC.
What is the InChIKey of N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is KAOLPCNMMOZXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN4O3S/c1-11-5-14(7-12-6-13(19)8-21-15(11)12)26-17(27-4)16(24)23-18(2,9-20)10-22-25-3/h5-8,10,17H,1-4H3,(H,23,24).
What are the key properties of N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 498.35 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-methoxyiminopropan-2-yl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 90894726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).