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

C23H24N4O3S — CID 53073966

IUPACethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NCc3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C23H24N4O3S/c1-3-30-23(29)18-8-10-19(11-9-18)25-21(28)15-31-22-13-12-20(26-27-22)24-14-17-6-4-16(2)5-7-17/h4-13H,3,14-15H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyXWQWMFVMFMAVGB-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.30
Rot. Bonds9

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

ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate (PubChem CID 53073966) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
PubChem CID53073966
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Nameethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NCc3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C23H24N4O3S/c1-3-30-23(29)18-8-10-19(11-9-18)25-21(28)15-31-22-13-12-20(26-27-22)24-14-17-6-4-16(2)5-7-17/h4-13H,3,14-15H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyXWQWMFVMFMAVGB-UHFFFAOYSA-N
XLogP4.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53074042
ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53073910
N-(4-fluorophenyl)-2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
CID 53073983
N-(3-methylphenyl)-2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
CID 53073997
2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 53073932
2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-(4-bromophenyl)acetamide
CID 53073922
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
ethyl N-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]carbamate
CID 113041120
ethyl 4-[[6-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109347370
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 7617556
N-[(3-methoxyphenyl)methyl]-2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
CID 53073991

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate (CID 53073966) is ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccc(NCc3ccc(C)cc3)nn2)cc1.
What is the InChIKey of ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is XWQWMFVMFMAVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-3-30-23(29)18-8-10-19(11-9-18)25-21(28)15-31-22-13-12-20(26-27-22)24-14-17-6-4-16(2)5-7-17/h4-13H,3,14-15H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 436.54 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 53073966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).