3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline

C30H29N5O4S — CID 90388345

IUPAC3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline
SMILESCOc1ccc(N)cc1OC.COc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1OC
InChIInChI=1S/C22H18N4O2S.C8H11NO2/c1-27-17-8-7-15(12-18(17)28-2)24-21-9-10-22-23-13-16(26(22)25-21)20-11-14-5-3-4-6-19(14)29-20;1-10-7-4-3-6(9)5-8(7)11-2/h3-13H,1-2H3,(H,24,25);3-5H,9H2,1-2H3
InChIKeyZTPUHLQJRDKLTA-UHFFFAOYSA-N
MW555.66 g/mol
LogP6.66
Rot. Bonds7

About 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline

3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline (PubChem CID 90388345) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline
PubChem CID90388345
Molecular FormulaC30H29N5O4S
Molecular Weight555.66 g/mol
Exact Mass555.19
IUPAC Name3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline
SMILESCOc1ccc(N)cc1OC.COc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1OC
InChIInChI=1S/C22H18N4O2S.C8H11NO2/c1-27-17-8-7-15(12-18(17)28-2)24-21-9-10-22-23-13-16(26(22)25-21)20-11-14-5-3-4-6-19(14)29-20;1-10-7-4-3-6(9)5-8(7)11-2/h3-13H,1-2H3,(H,24,25);3-5H,9H2,1-2H3
InChIKeyZTPUHLQJRDKLTA-UHFFFAOYSA-N
XLogP6.66
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline (CID 90388345) is 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline is COc1ccc(N)cc1OC.COc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1OC.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline?
The InChIKey is ZTPUHLQJRDKLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S.C8H11NO2/c1-27-17-8-7-15(12-18(17)28-2)24-21-9-10-22-23-13-16(26(22)25-21)20-11-14-5-3-4-6-19(14)29-20;1-10-7-4-3-6(9)5-8(7)11-2/h3-13H,1-2H3,(H,24,25);3-5H,9H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline?
3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline has a molecular weight of 555.66 g/mol, XLogP of 6.66, 7 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)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4-dimethoxyaniline is sourced from PubChem (CID 90388345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).