4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one

C13H16BrN3O2S — CID 114440270

IUPAC4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
SMILESCOCCn1ncc(NCc2cscc2C)c(Br)c1=O
InChIInChI=1S/C13H16BrN3O2S/c1-9-7-20-8-10(9)5-15-11-6-16-17(3-4-19-2)13(18)12(11)14/h6-8,15H,3-5H2,1-2H3
InChIKeyLWKUDUNHXSYZON-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.63
Rot. Bonds6

About 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one

4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one (PubChem CID 114440270) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
PubChem CID114440270
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
SMILESCOCCn1ncc(NCc2cscc2C)c(Br)c1=O
InChIInChI=1S/C13H16BrN3O2S/c1-9-7-20-8-10(9)5-15-11-6-16-17(3-4-19-2)13(18)12(11)14/h6-8,15H,3-5H2,1-2H3
InChIKeyLWKUDUNHXSYZON-UHFFFAOYSA-N
XLogP2.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-[(2-methylphenyl)methylamino]pyridazin-3-one
CID 114433960
4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
CID 114440266
4-bromo-2-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]pyridazin-3-one
CID 114435056
methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
4-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]butanamide
CID 114433893
4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
CID 114443473
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106177918
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
CID 106278313
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)acetamide
CID 114441419
4-bromo-5-(2-cyclopropylpropylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114442181

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one (CID 114440270) is 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one is COCCn1ncc(NCc2cscc2C)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one?
The InChIKey is LWKUDUNHXSYZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-9-7-20-8-10(9)5-15-11-6-16-17(3-4-19-2)13(18)12(11)14/h6-8,15H,3-5H2,1-2H3.
What are the key properties of 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one?
4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one has a molecular weight of 358.26 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 114440270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).