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

C14H16ClN3O2S — CID 166128188

IUPACtert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc3nnc(Cl)cc3s2)C1
InChIInChI=1S/C14H16ClN3O2S/c1-14(2,3)20-13(19)18-6-8(7-18)10-4-9-11(21-10)5-12(15)17-16-9/h4-5,8H,6-7H2,1-3H3
InChIKeyAKGLMGMENSTJKF-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.68
Rot. Bonds1

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

tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate (PubChem CID 166128188) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate
PubChem CID166128188
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Nametert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc3nnc(Cl)cc3s2)C1
InChIInChI=1S/C14H16ClN3O2S/c1-14(2,3)20-13(19)18-6-8(7-18)10-4-9-11(21-10)5-12(15)17-16-9/h4-5,8H,6-7H2,1-3H3
InChIKeyAKGLMGMENSTJKF-UHFFFAOYSA-N
XLogP3.68
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 170349970
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(5-amino-1,2,4-thiadiazol-3-yl)azetidine-1-carboxylate
CID 155943867
tert-butyl 3-(5-amino-4-methylthiophen-2-yl)piperidine-1-carboxylate
CID 70845509
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 3-(5-ethyl-3-pyridinyl)azetidine-1-carboxylate
CID 140928431
tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170648004
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 167063485
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 3-(3-chloro-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-4-hydroxypiperidine-1-carboxylate
CID 171817350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate (CID 166128188) is tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc3nnc(Cl)cc3s2)C1.
What is the InChIKey of tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate?
The InChIKey is AKGLMGMENSTJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-14(2,3)20-13(19)18-6-8(7-18)10-4-9-11(21-10)5-12(15)17-16-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate?
tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate has a molecular weight of 325.82 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate is sourced from PubChem (CID 166128188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).