tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate

C21H23N3O3S — CID 166127913

IUPACtert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC(c2cc3cc(-c4ccccc4O)nnc3s2)C1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)27-19(26)12-24-10-14(11-24)18-9-13-8-16(22-23-20(13)28-18)15-6-4-5-7-17(15)25/h4-9,14,25H,10-12H2,1-3H3
InChIKeyKRNNAXRHOIMNMR-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate

tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate (PubChem CID 166127913) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate
PubChem CID166127913
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nametert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC(c2cc3cc(-c4ccccc4O)nnc3s2)C1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)27-19(26)12-24-10-14(11-24)18-9-13-8-16(22-23-20(13)28-18)15-6-4-5-7-17(15)25/h4-9,14,25H,10-12H2,1-3H3
InChIKeyKRNNAXRHOIMNMR-UHFFFAOYSA-N
XLogP3.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate (CID 166127913) is tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CC(c2cc3cc(-c4ccccc4O)nnc3s2)C1.
What is the InChIKey of tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate?
The InChIKey is KRNNAXRHOIMNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2,3)27-19(26)12-24-10-14(11-24)18-9-13-8-16(22-23-20(13)28-18)15-6-4-5-7-17(15)25/h4-9,14,25H,10-12H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate?
tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate has a molecular weight of 397.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate is sourced from PubChem (CID 166127913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).