tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate

C17H21BrN2O3S — CID 168980042

IUPACtert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate
SMILESCC(C)c1nn(C2(C(=O)OC(C)(C)C)CC2)c(=O)c2sc(Br)cc12
InChIInChI=1S/C17H21BrN2O3S/c1-9(2)12-10-8-11(18)24-13(10)14(21)20(19-12)17(6-7-17)15(22)23-16(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyRIIHZZXATPVGQE-UHFFFAOYSA-N
MW413.34 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate

tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate (PubChem CID 168980042) has the molecular formula C17H21BrN2O3S and a molecular weight of 413.34 g/mol. Its IUPAC name is tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate
PubChem CID168980042
Molecular FormulaC17H21BrN2O3S
Molecular Weight413.34 g/mol
Exact Mass412.05
IUPAC Nametert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate
SMILESCC(C)c1nn(C2(C(=O)OC(C)(C)C)CC2)c(=O)c2sc(Br)cc12
InChIInChI=1S/C17H21BrN2O3S/c1-9(2)12-10-8-11(18)24-13(10)14(21)20(19-12)17(6-7-17)15(22)23-16(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyRIIHZZXATPVGQE-UHFFFAOYSA-N
XLogP4.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate (CID 168980042) is tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate is CC(C)c1nn(C2(C(=O)OC(C)(C)C)CC2)c(=O)c2sc(Br)cc12.
What is the InChIKey of tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate?
The InChIKey is RIIHZZXATPVGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S/c1-9(2)12-10-8-11(18)24-13(10)14(21)20(19-12)17(6-7-17)15(22)23-16(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate?
tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate has a molecular weight of 413.34 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 168980042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).