methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate

C26H21N3O3S — CID 43936617

IUPACmethyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C26H21N3O3S/c1-32-26(31)21-11-13-22(14-12-21)27-24(30)17-33-25-16-15-23(28-29-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-16H,17H2,1H3,(H,27,30)
InChIKeyWULPIHOFXUPQNW-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.33
Rot. Bonds7

About methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate (PubChem CID 43936617) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
PubChem CID43936617
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Namemethyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C26H21N3O3S/c1-32-26(31)21-11-13-22(14-12-21)27-24(30)17-33-25-16-15-23(28-29-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-16H,17H2,1H3,(H,27,30)
InChIKeyWULPIHOFXUPQNW-UHFFFAOYSA-N
XLogP5.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 8541081
N-(3,5-dichlorophenyl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936695
N-(4-fluorophenyl)-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502831
N-(2-methylpropyl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 42763706
N-(3-fluoro-4-methylphenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 8541133
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
N-(2-methoxy-5-methylphenyl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936641
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936632
N-(4-butylphenyl)-2-[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936708
N-(4-fluoro-3-nitrophenyl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936697
N-(4-chlorophenyl)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502633
N-(3-methoxyphenyl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502738

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate (CID 43936617) is methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(-c4ccccc4)cc3)nn2)cc1.
What is the InChIKey of methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is WULPIHOFXUPQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-32-26(31)21-11-13-22(14-12-21)27-24(30)17-33-25-16-15-23(28-29-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-16H,17H2,1H3,(H,27,30).
What are the key properties of methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 455.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 43936617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).