ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate

C21H18FN3O3S — CID 8543081

IUPACethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ccc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C21H18FN3O3S/c1-2-28-21(27)16-5-3-4-6-18(16)23-19(26)13-29-20-12-11-17(24-25-20)14-7-9-15(22)10-8-14/h3-12H,2,13H2,1H3,(H,23,26)
InChIKeyDOWWBUKNNKMMBK-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.19
Rot. Bonds7

About ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate (PubChem CID 8543081) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
PubChem CID8543081
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Nameethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ccc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C21H18FN3O3S/c1-2-28-21(27)16-5-3-4-6-18(16)23-19(26)13-29-20-12-11-17(24-25-20)14-7-9-15(22)10-8-14/h3-12H,2,13H2,1H3,(H,23,26)
InChIKeyDOWWBUKNNKMMBK-UHFFFAOYSA-N
XLogP4.19
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylphenyl)-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8542992
2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 7672457
N-(2-ethoxyphenyl)-2-[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 8542081
N-(4-fluorophenyl)-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502831
ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 23611290
ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40982404
N-(2-fluorophenyl)-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
CID 27460923
ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4640774
N-(2-methylphenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7519599
ethyl 2-(propanoylamino)benzoate
CID 4190428
N-(2-chlorophenyl)-2-[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 8699217
ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 2063087

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate (CID 8543081) is ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1ccc(-c2ccc(F)cc2)nn1.
What is the InChIKey of ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is DOWWBUKNNKMMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-2-28-21(27)16-5-3-4-6-18(16)23-19(26)13-29-20-12-11-17(24-25-20)14-7-9-15(22)10-8-14/h3-12H,2,13H2,1H3,(H,23,26).
What are the key properties of ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 411.46 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 8543081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).