3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one

C12H12BrN3O2S — CID 129219723

IUPAC3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(Br)c2c1=O)N1CCCC1
InChIInChI=1S/C12H12BrN3O2S/c13-8-7-19-9-5-14-16(12(18)11(8)9)6-10(17)15-3-1-2-4-15/h5,7H,1-4,6H2
InChIKeySZJJYONFDBWZJI-UHFFFAOYSA-N
MW342.22 g/mol
LogP1.84
Rot. Bonds2

About 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one

3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one (PubChem CID 129219723) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one
PubChem CID129219723
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(Br)c2c1=O)N1CCCC1
InChIInChI=1S/C12H12BrN3O2S/c13-8-7-19-9-5-14-16(12(18)11(8)9)6-10(17)15-3-1-2-4-15/h5,7H,1-4,6H2
InChIKeySZJJYONFDBWZJI-UHFFFAOYSA-N
XLogP1.84
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129219446
3-Bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 129219787
3-Bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 167319498
3-Bromo-5-[(2,2-difluorocyclopropyl)methyl]thieno[2,3-d]pyridazin-4-one
CID 169964646
3-Bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one
CID 171436864
3-Bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one
CID 171437508
6-(2-Oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-7-one
CID 6619969
3-Bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[3,2-c]pyridin-4-one
CID 129219603
2-(3-Bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid
CID 129219626
Ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate
CID 129219856
2-(3-Bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetaldehyde
CID 154954769
3-Bromo-5-ethylthieno[2,3-d]pyridazin-4-one
CID 169964226

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one (CID 129219723) is 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one is O=C(Cn1ncc2scc(Br)c2c1=O)N1CCCC1.
What is the InChIKey of 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one?
The InChIKey is SZJJYONFDBWZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c13-8-7-19-9-5-14-16(12(18)11(8)9)6-10(17)15-3-1-2-4-15/h5,7H,1-4,6H2.
What are the key properties of 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one?
3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one has a molecular weight of 342.22 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 129219723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).