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

C16H19BrN2O3S — CID 168979833

IUPACtert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)n1nc(C(C)C)c2cc(Br)sc2c1=O
InChIInChI=1S/C16H19BrN2O3S/c1-8(2)12-10-7-11(17)23-13(10)14(20)19(18-12)9(3)15(21)22-16(4,5)6/h7-8H,3H2,1-2,4-6H3
InChIKeyWAJCKEQSKACTFR-UHFFFAOYSA-N
MW399.31 g/mol
LogP4.16
Rot. Bonds3

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

tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate (PubChem CID 168979833) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate
PubChem CID168979833
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Nametert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)n1nc(C(C)C)c2cc(Br)sc2c1=O
InChIInChI=1S/C16H19BrN2O3S/c1-8(2)12-10-7-11(17)23-13(10)14(20)19(18-12)9(3)15(21)22-16(4,5)6/h7-8H,3H2,1-2,4-6H3
InChIKeyWAJCKEQSKACTFR-UHFFFAOYSA-N
XLogP4.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate?
The IUPAC name of tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate (CID 168979833) is tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate is C=C(C(=O)OC(C)(C)C)n1nc(C(C)C)c2cc(Br)sc2c1=O.
What is the InChIKey of tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate?
The InChIKey is WAJCKEQSKACTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-8(2)12-10-7-11(17)23-13(10)14(20)19(18-12)9(3)15(21)22-16(4,5)6/h7-8H,3H2,1-2,4-6H3.
What are the key properties of tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate?
tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate has a molecular weight of 399.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromo-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)prop-2-enoate is sourced from PubChem (CID 168979833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).