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

C22H21ClN4O3S — CID 53074042

IUPACethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NCc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C22H21ClN4O3S/c1-2-30-22(29)16-5-9-18(10-6-16)25-20(28)14-31-21-12-11-19(26-27-21)24-13-15-3-7-17(23)8-4-15/h3-12H,2,13-14H2,1H3,(H,24,26)(H,25,28)
InChIKeyRPWZBQIXWRPCGH-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.65
Rot. Bonds9

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

ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate (PubChem CID 53074042) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
PubChem CID53074042
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Nameethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NCc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C22H21ClN4O3S/c1-2-30-22(29)16-5-9-18(10-6-16)25-20(28)14-31-21-12-11-19(26-27-21)24-13-15-3-7-17(23)8-4-15/h3-12H,2,13-14H2,1H3,(H,24,26)(H,25,28)
InChIKeyRPWZBQIXWRPCGH-UHFFFAOYSA-N
XLogP4.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53073910
N-(4-fluorophenyl)-2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
CID 53073983
2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-(4-bromophenyl)acetamide
CID 53073922
N-(3-methylphenyl)-2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
CID 53073997
ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4905894
ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4161044
ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2946374
ethyl 4-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
CID 18561824
ethyl 4-[[2-(3,5-dichloroanilino)acetyl]amino]benzoate
CID 109011040
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
6-[(4-chlorophenyl)methylamino]-N-(4-ethoxyphenyl)pyridazine-3-carboxamide
CID 109119854

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate (CID 53074042) is ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccc(NCc3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is RPWZBQIXWRPCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-2-30-22(29)16-5-9-18(10-6-16)25-20(28)14-31-21-12-11-19(26-27-21)24-13-15-3-7-17(23)8-4-15/h3-12H,2,13-14H2,1H3,(H,24,26)(H,25,28).
What are the key properties of ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 456.96 g/mol, XLogP of 4.65, 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-chlorophenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 53074042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).