methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate

C12H11Br2N3O3S — CID 114434336

IUPACmethyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2ccc(Br)s2)c(Br)c1=O
InChIInChI=1S/C12H11Br2N3O3S/c1-20-10(18)6-17-12(19)11(14)8(5-16-17)15-4-7-2-3-9(13)21-7/h2-3,5,15H,4,6H2,1H3
InChIKeyRUYWJAGTQBGXHV-UHFFFAOYSA-N
MW437.11 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114434336) has the molecular formula C12H11Br2N3O3S and a molecular weight of 437.11 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID114434336
Molecular FormulaC12H11Br2N3O3S
Molecular Weight437.11 g/mol
Exact Mass434.89
IUPAC Namemethyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2ccc(Br)s2)c(Br)c1=O
InChIInChI=1S/C12H11Br2N3O3S/c1-20-10(18)6-17-12(19)11(14)8(5-16-17)15-4-7-2-3-9(13)21-7/h2-3,5,15H,4,6H2,1H3
InChIKeyRUYWJAGTQBGXHV-UHFFFAOYSA-N
XLogP2.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.11
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-bromo-4-[(4-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114438589
4-bromo-5-[(5-bromothiophen-2-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434340
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114435159
methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434378
4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one
CID 106013419
methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114438861
methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114434936
methyl 2-[5-bromo-4-(2-methylbut-3-yn-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438411
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
CID 114433633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate (CID 114434336) is methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCc2ccc(Br)s2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is RUYWJAGTQBGXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N3O3S/c1-20-10(18)6-17-12(19)11(14)8(5-16-17)15-4-7-2-3-9(13)21-7/h2-3,5,15H,4,6H2,1H3.
What are the key properties of methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 437.11 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114434336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).