2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide

C20H22BrN3O2S — CID 141233111

IUPAC2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide
SMILESC#CCON=CC(C)(C)NC(=S)C(C)Oc1cc(C)c2ncc(Br)cc2c1
InChIInChI=1S/C20H22BrN3O2S/c1-6-7-25-23-12-20(4,5)24-19(27)14(3)26-17-8-13(2)18-15(10-17)9-16(21)11-22-18/h1,8-12,14H,7H2,2-5H3,(H,24,27)
InChIKeyVZCFDODJMZNUPL-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.40
Rot. Bonds7

About 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide

2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide (PubChem CID 141233111) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide.

Molecular Properties

Compound Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide
PubChem CID141233111
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide
SMILESC#CCON=CC(C)(C)NC(=S)C(C)Oc1cc(C)c2ncc(Br)cc2c1
InChIInChI=1S/C20H22BrN3O2S/c1-6-7-25-23-12-20(4,5)24-19(27)14(3)26-17-8-13(2)18-15(10-17)9-16(21)11-22-18/h1,8-12,14H,7H2,2-5H3,(H,24,27)
InChIKeyVZCFDODJMZNUPL-UHFFFAOYSA-N
XLogP4.40
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide
CID 57470531
2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 57495748
N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methyl-quinolin-6-yloxy)-2-methylsulfanyl-acetamide
CID 59565293
2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565353
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-fluoro-2-methylpropan-2-yl)-2-methylsulfanylacetamide
CID 59565393
2-(3-bromo-8-fluoroquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide
CID 67214476
2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide
CID 87121854
2-(3-bromo-7-fluoroquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide
CID 87121952
2-(3-bromoquinolin-6-yl)oxy-N-[(1E)-1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide
CID 87122001
N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide
CID 87565593
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-[2-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-2-yl]acetamide
CID 89966355
2-(3-bromoquinolin-6-yl)oxy-N-[1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]butanamide
CID 90687185

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide?
The IUPAC name of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide (CID 141233111) is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide.
What is the SMILES notation for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide?
The canonical SMILES for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide is C#CCON=CC(C)(C)NC(=S)C(C)Oc1cc(C)c2ncc(Br)cc2c1.
What is the InChIKey of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide?
The InChIKey is VZCFDODJMZNUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-6-7-25-23-12-20(4,5)24-19(27)14(3)26-17-8-13(2)18-15(10-17)9-16(21)11-22-18/h1,8-12,14H,7H2,2-5H3,(H,24,27).
What are the key properties of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide?
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide has a molecular weight of 448.39 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide is sourced from PubChem (CID 141233111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).