tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate

C13H13ClN2O2S — CID 118468626

IUPACtert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(Cl)cnn2)s1
InChIInChI=1S/C13H13ClN2O2S/c1-13(2,3)18-12(17)11-5-4-10(19-11)9-6-8(14)7-15-16-9/h4-7H,1-3H3
InChIKeyNOEBZPYEDUWZII-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate

tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate (PubChem CID 118468626) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate
PubChem CID118468626
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Nametert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(Cl)cnn2)s1
InChIInChI=1S/C13H13ClN2O2S/c1-13(2,3)18-12(17)11-5-4-10(19-11)9-6-8(14)7-15-16-9/h4-7H,1-3H3
InChIKeyNOEBZPYEDUWZII-UHFFFAOYSA-N
XLogP3.81
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-3-(5-chlorothiophen-2-yl)pyridazine
CID 117106403
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
tert-butyl 5-formylthiophene-2-carboxylate
CID 21473735
methyl 5-chloropyridazine-3-carboxylate
CID 131699995
tert-butyl 5-(6-methylpyridazin-4-yl)-1,3-thiazole-2-carboxylate
CID 118468585
methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate
CID 150682087
tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate
CID 54099193
tert-butyl 5-(2-aminoethyl)thiophene-2-carboxylate;hydrochloride
CID 67398215
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062598
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
tert-butyl 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]thiophene-2-carboxylate
CID 91809539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate (CID 118468626) is tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(-c2cc(Cl)cnn2)s1.
What is the InChIKey of tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate?
The InChIKey is NOEBZPYEDUWZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-13(2,3)18-12(17)11-5-4-10(19-11)9-6-8(14)7-15-16-9/h4-7H,1-3H3.
What are the key properties of tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate?
tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-chloropyridazin-3-yl)thiophene-2-carboxylate is sourced from PubChem (CID 118468626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).