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

C22H22N4O3S — CID 53073910

IUPACethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NCc3ccccc3)nn2)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-29-22(28)17-8-10-18(11-9-17)24-20(27)15-30-21-13-12-19(25-26-21)23-14-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3,(H,23,25)(H,24,27)
InChIKeyLNXSQQZMXJGCJN-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.00
Rot. Bonds9

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

ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate (PubChem CID 53073910) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
PubChem CID53073910
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Nameethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NCc3ccccc3)nn2)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-29-22(28)17-8-10-18(11-9-17)24-20(27)15-30-21-13-12-19(25-26-21)23-14-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3,(H,23,25)(H,24,27)
InChIKeyLNXSQQZMXJGCJN-UHFFFAOYSA-N
XLogP4.00
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53073966
ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53074042
2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-(4-bromophenyl)acetamide
CID 53073922
ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616406
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 53073932
N-(3-methylphenyl)-2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
CID 53073997
ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 1114546
methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 43936617
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
N-(4-ethylphenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 8541081

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate (CID 53073910) is ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccc(NCc3ccccc3)nn2)cc1.
What is the InChIKey of ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is LNXSQQZMXJGCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-2-29-22(28)17-8-10-18(11-9-17)24-20(27)15-30-21-13-12-19(25-26-21)23-14-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3,(H,23,25)(H,24,27).
What are the key properties of ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 422.51 g/mol, XLogP of 4.00, 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-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 53073910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).