3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine

C28H17BrCl2N6S2 — CID 159409781

IUPAC3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine
SMILESBrc1cc2ccccc2s1.Clc1ccc2ncc(-c3cc4ccccc4s3)n2n1.Clc1ccc2nccn2n1
InChIInChI=1S/C14H8ClN3S.C8H5BrS.C6H4ClN3/c15-13-5-6-14-16-8-10(18(14)17-13)12-7-9-3-1-2-4-11(9)19-12;9-8-5-6-3-1-2-4-7(6)10-8;7-5-1-2-6-8-3-4-10(6)9-5/h1-8H;1-5H;1-4H
InChIKeyLOKWZOQOAJCACL-UHFFFAOYSA-N
MW652.43 g/mol
LogP9.31
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine

3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine (PubChem CID 159409781) has the molecular formula C28H17BrCl2N6S2 and a molecular weight of 652.43 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine
PubChem CID159409781
Molecular FormulaC28H17BrCl2N6S2
Molecular Weight652.43 g/mol
Exact Mass649.95
IUPAC Name3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine
SMILESBrc1cc2ccccc2s1.Clc1ccc2ncc(-c3cc4ccccc4s3)n2n1.Clc1ccc2nccn2n1
InChIInChI=1S/C14H8ClN3S.C8H5BrS.C6H4ClN3/c15-13-5-6-14-16-8-10(18(14)17-13)12-7-9-3-1-2-4-11(9)19-12;9-8-5-6-3-1-2-4-7(6)10-8;7-5-1-2-6-8-3-4-10(6)9-5/h1-8H;1-5H;1-4H
InChIKeyLOKWZOQOAJCACL-UHFFFAOYSA-N
XLogP9.31
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.43
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-Bromo-2-[[5-(2-chloro-1-benzothiophen-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 4464248
6-(2-Chlorophenyl)-3-thiophen-2-ylimidazo[1,2-b]pyridazine
CID 117769539
4-[4-[(5-Chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 23523925
6-[[6-(5-Chlorothiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinoline
CID 44207449
6-Chloro-3-(pyridin-4-yl)-2-(thien-2-yl)imidazo-[1,2-b]pyridazine
CID 46197589
2-(2,5-Dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 46244936
2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 46245026
6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 46836261
6-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 46836262
6-Chloro-2-(5-chlorothien-2-yl)-3-(pyridin-4-yl)imidazo[1,2-b]pyridazine
CID 46928117
3-(3-Chloro-5-pyridin-3-yl-thiophen-2-yl)-8-(1-ethyl-propyl)-2,6-dimethyl-imidazo[1,2-b]pyridazine
CID 57932909
3-[3-chloro-5-(2-methyl-2H-[1,2,4]triazol-3-yl)-thiophen-2-yl]-2,6-dimethyl-8-(1-propyl-butyl)-imidazo[1,2-b]pyridazine
CID 57932923

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine (CID 159409781) is 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine is Brc1cc2ccccc2s1.Clc1ccc2ncc(-c3cc4ccccc4s3)n2n1.Clc1ccc2nccn2n1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine?
The InChIKey is LOKWZOQOAJCACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3S.C8H5BrS.C6H4ClN3/c15-13-5-6-14-16-8-10(18(14)17-13)12-7-9-3-1-2-4-11(9)19-12;9-8-5-6-3-1-2-4-7(6)10-8;7-5-1-2-6-8-3-4-10(6)9-5/h1-8H;1-5H;1-4H.
What are the key properties of 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine?
3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine has a molecular weight of 652.43 g/mol, XLogP of 9.31, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-6-chloroimidazo[1,2-b]pyridazine;2-bromo-1-benzothiophene;6-chloroimidazo[1,2-b]pyridazine is sourced from PubChem (CID 159409781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).