2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide

C19H22FN3O3S — CID 89499266

IUPAC2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
SMILESC=Cc1cnc2c(F)cc(OC(SC)C(=O)NC(C)(C)/C=N/OC)cc2c1
InChIInChI=1S/C19H22FN3O3S/c1-6-12-7-13-8-14(9-15(20)16(13)21-10-12)26-18(27-5)17(24)23-19(2,3)11-22-25-4/h6-11,18H,1H2,2-5H3,(H,23,24)/b22-11+
InChIKeyPXWNGTQLVCVVSK-SSDVNMTOSA-N
MW391.47 g/mol
LogP3.61
Rot. Bonds8

About 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide

2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide (PubChem CID 89499266) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
PubChem CID89499266
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
SMILESC=Cc1cnc2c(F)cc(OC(SC)C(=O)NC(C)(C)/C=N/OC)cc2c1
InChIInChI=1S/C19H22FN3O3S/c1-6-12-7-13-8-14(9-15(20)16(13)21-10-12)26-18(27-5)17(24)23-19(2,3)11-22-25-4/h6-11,18H,1H2,2-5H3,(H,23,24)/b22-11+
InChIKeyPXWNGTQLVCVVSK-SSDVNMTOSA-N
XLogP3.61
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide (CID 89499266) is 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide is C=Cc1cnc2c(F)cc(OC(SC)C(=O)NC(C)(C)/C=N/OC)cc2c1.
What is the InChIKey of 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The InChIKey is PXWNGTQLVCVVSK-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-6-12-7-13-8-14(9-15(20)16(13)21-10-12)26-18(27-5)17(24)23-19(2,3)11-22-25-4/h6-11,18H,1H2,2-5H3,(H,23,24)/b22-11+.
What are the key properties of 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide has a molecular weight of 391.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenyl-8-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 89499266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).