3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline

C48H45ClN8S2 — CID 159912691

IUPAC3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline
SMILESCc1c(Cl)nn2c(-c3cc4ccccc4s3)cnc2c1C.Cc1ccc(N)cc1C.Cc1ccc(Nc2nn3c(-c4cc5ccccc5s4)cnc3c(C)c2C)cc1C
InChIInChI=1S/C24H22N4S.C16H12ClN3S.C8H11N/c1-14-9-10-19(11-15(14)2)26-23-16(3)17(4)24-25-13-20(28(24)27-23)22-12-18-7-5-6-8-21(18)29-22;1-9-10(2)16-18-8-12(20(16)19-15(9)17)14-7-11-5-3-4-6-13(11)21-14;1-6-3-4-8(9)5-7(6)2/h5-13H,1-4H3,(H,26,27);3-8H,1-2H3;3-5H,9H2,1-2H3
InChIKeyNXJMXTHXNIIMKT-UHFFFAOYSA-N
MW833.53 g/mol
LogP13.36
Rot. Bonds4

About 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline

3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline (PubChem CID 159912691) has the molecular formula C48H45ClN8S2 and a molecular weight of 833.53 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline
PubChem CID159912691
Molecular FormulaC48H45ClN8S2
Molecular Weight833.53 g/mol
Exact Mass832.29
IUPAC Name3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline
SMILESCc1c(Cl)nn2c(-c3cc4ccccc4s3)cnc2c1C.Cc1ccc(N)cc1C.Cc1ccc(Nc2nn3c(-c4cc5ccccc5s4)cnc3c(C)c2C)cc1C
InChIInChI=1S/C24H22N4S.C16H12ClN3S.C8H11N/c1-14-9-10-19(11-15(14)2)26-23-16(3)17(4)24-25-13-20(28(24)27-23)22-12-18-7-5-6-8-21(18)29-22;1-9-10(2)16-18-8-12(20(16)19-15(9)17)14-7-11-5-3-4-6-13(11)21-14;1-6-3-4-8(9)5-7(6)2/h5-13H,1-4H3,(H,26,27);3-8H,1-2H3;3-5H,9H2,1-2H3
InChIKeyNXJMXTHXNIIMKT-UHFFFAOYSA-N
XLogP13.36
TPSA98.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.53
LogP ≤ 513.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline with MolForge

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Related Compounds

2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 118525810
3-(1-benzothiophen-2-yl)-N-(2-pyridin-3-ylethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857883
N-(3,4-dimethylphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 121419101
2-Butyl-3-[4-[5-chloro-2-(1-trityl-1H-tetrazol-5-yl)-3-thienyl]benzyl]-3H-imidazo[4,5-b]pyridine
CID 19759434
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
(2-{4-Chloro-5-[8-(1-ethyl-propyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-3-yl]-thiophen-2-yl}-pyrrol-1-yl)-dimethyl-amine
CID 57932942
3-(3-Chloro-5-pyrazin-2-ylthiophen-2-yl)-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine
CID 57932977
3-(3-Chloro-5-pyridin-2-yl-thiophen-2-yl)-8-(1-ethyl-propyl)-2,6-dimethyl-imidazo[1,2-b]pyridazine
CID 57933086
3-(1-benzothiophen-2-yl)-N-(2-pyridin-2-ylethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857849
3-(1-benzothiophen-2-yl)-N-(3,4-dichlorophenyl)imidazo[1,2-b]pyridazin-6-amine
CID 78426411
3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine
CID 78427110
3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 78427887

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline?
The IUPAC name of 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline (CID 159912691) is 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline is Cc1c(Cl)nn2c(-c3cc4ccccc4s3)cnc2c1C.Cc1ccc(N)cc1C.Cc1ccc(Nc2nn3c(-c4cc5ccccc5s4)cnc3c(C)c2C)cc1C.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline?
The InChIKey is NXJMXTHXNIIMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4S.C16H12ClN3S.C8H11N/c1-14-9-10-19(11-15(14)2)26-23-16(3)17(4)24-25-13-20(28(24)27-23)22-12-18-7-5-6-8-21(18)29-22;1-9-10(2)16-18-8-12(20(16)19-15(9)17)14-7-11-5-3-4-6-13(11)21-14;1-6-3-4-8(9)5-7(6)2/h5-13H,1-4H3,(H,26,27);3-8H,1-2H3;3-5H,9H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline?
3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline has a molecular weight of 833.53 g/mol, XLogP of 13.36, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine;3-(1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine;3,4-dimethylaniline is sourced from PubChem (CID 159912691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).