1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone

C21H14Br2N4O2S2 — CID 5356674

IUPAC1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccc(Br)cc2)c2[nH]cnc12)c1ccc(Br)cc1
InChIInChI=1S/C21H14Br2N4O2S2/c22-14-5-1-12(2-6-14)16(28)9-30-20-18-19(25-11-24-18)21(27-26-20)31-10-17(29)13-3-7-15(23)8-4-13/h1-8,11H,9-10H2,(H,24,25)
InChIKeyRJFIMUJKAWDEPE-UHFFFAOYSA-N
MW578.31 g/mol
LogP5.83
Rot. Bonds8

About 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone (PubChem CID 5356674) has the molecular formula C21H14Br2N4O2S2 and a molecular weight of 578.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone
PubChem CID5356674
Molecular FormulaC21H14Br2N4O2S2
Molecular Weight578.31 g/mol
Exact Mass575.89
IUPAC Name1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccc(Br)cc2)c2[nH]cnc12)c1ccc(Br)cc1
InChIInChI=1S/C21H14Br2N4O2S2/c22-14-5-1-12(2-6-14)16(28)9-30-20-18-19(25-11-24-18)21(27-26-20)31-10-17(29)13-3-7-15(23)8-4-13/h1-8,11H,9-10H2,(H,24,25)
InChIKeyRJFIMUJKAWDEPE-UHFFFAOYSA-N
XLogP5.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.31
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone with MolForge

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Related Compounds

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2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)ethanone;hydrobromide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone (CID 5356674) is 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone is O=C(CSc1nnc(SCC(=O)c2ccc(Br)cc2)c2[nH]cnc12)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone?
The InChIKey is RJFIMUJKAWDEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2N4O2S2/c22-14-5-1-12(2-6-14)16(28)9-30-20-18-19(25-11-24-18)21(27-26-20)31-10-17(29)13-3-7-15(23)8-4-13/h1-8,11H,9-10H2,(H,24,25).
What are the key properties of 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone has a molecular weight of 578.31 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone is sourced from PubChem (CID 5356674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).