methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate

C21H15ClN2O3S — CID 142487462

IUPACmethyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccccc1COc1ccccc1-c1nnc(Cl)c2ccsc12
InChIInChI=1S/C21H15ClN2O3S/c1-26-21(25)14-7-3-2-6-13(14)12-27-17-9-5-4-8-15(17)18-19-16(10-11-28-19)20(22)24-23-18/h2-11H,12H2,1H3
InChIKeyUSPAVZOUWQNNHT-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.38
Rot. Bonds5

About methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate

methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate (PubChem CID 142487462) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate
PubChem CID142487462
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Namemethyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccccc1COc1ccccc1-c1nnc(Cl)c2ccsc12
InChIInChI=1S/C21H15ClN2O3S/c1-26-21(25)14-7-3-2-6-13(14)12-27-17-9-5-4-8-15(17)18-19-16(10-11-28-19)20(22)24-23-18/h2-11H,12H2,1H3
InChIKeyUSPAVZOUWQNNHT-UHFFFAOYSA-N
XLogP5.38
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[(2-methoxyphenoxy)methyl]benzoate
CID 82975589
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine
CID 176700604
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-[(3-hydroxy-2-propylphenoxy)methyl]benzoate
CID 54149611
(2-methoxyphenyl) 2-[(2-chlorophenyl)methoxy]benzoate
CID 2392110
methyl 3-[(2-fluorophenyl)methoxy]thiophene-2-carboxylate
CID 134114884
methyl 2-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 82976395
methyl 2-[(5,6-dimethylpyridazin-3-yl)oxymethyl]benzoate
CID 75454570
methyl 2-[(2-chlorophenyl)methoxy]-4-methoxybenzoate
CID 25235977
methyl 7-chloro-1-benzothiophene-4-carboxylate
CID 130063077

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate (CID 142487462) is methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate is COC(=O)c1ccccc1COc1ccccc1-c1nnc(Cl)c2ccsc12.
What is the InChIKey of methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate?
The InChIKey is USPAVZOUWQNNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-26-21(25)14-7-3-2-6-13(14)12-27-17-9-5-4-8-15(17)18-19-16(10-11-28-19)20(22)24-23-18/h2-11H,12H2,1H3.
What are the key properties of methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate?
methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate has a molecular weight of 410.88 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorothieno[2,3-d]pyridazin-7-yl)phenoxy]methyl]benzoate is sourced from PubChem (CID 142487462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).