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

C20H21N3O3S — CID 166127940

IUPACtert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3s2)C1
InChIInChI=1S/C20H21N3O3S/c1-20(2,3)26-19(25)23-10-13(11-23)17-9-12-8-15(21-22-18(12)27-17)14-6-4-5-7-16(14)24/h4-9,13,24H,10-11H2,1-3H3
InChIKeyTYEJEHJJRZXIPM-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.40
Rot. Bonds2

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

tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate (PubChem CID 166127940) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
PubChem CID166127940
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nametert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3s2)C1
InChIInChI=1S/C20H21N3O3S/c1-20(2,3)26-19(25)23-10-13(11-23)17-9-12-8-15(21-22-18(12)27-17)14-6-4-5-7-16(14)24/h4-9,13,24H,10-11H2,1-3H3
InChIKeyTYEJEHJJRZXIPM-UHFFFAOYSA-N
XLogP4.40
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate (CID 166127940) is tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3s2)C1.
What is the InChIKey of tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?
The InChIKey is TYEJEHJJRZXIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-20(2,3)26-19(25)23-10-13(11-23)17-9-12-8-15(21-22-18(12)27-17)14-6-4-5-7-16(14)24/h4-9,13,24H,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 166127940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).