3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline

C32H33N5O6S — CID 90388654

IUPAC3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1OC.COc1cc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc(OC)c1OC
InChIInChI=1S/C23H20N4O3S.C9H13NO3/c1-28-17-11-15(12-18(29-2)23(17)30-3)25-21-8-9-22-24-13-16(27(22)26-21)20-10-14-6-4-5-7-19(14)31-20;1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-13H,1-3H3,(H,25,26);4-5H,10H2,1-3H3
InChIKeyUOHCCVBSXRAZNR-UHFFFAOYSA-N
MW615.71 g/mol
LogP6.68
Rot. Bonds9

About 3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline

3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline (PubChem CID 90388654) has the molecular formula C32H33N5O6S and a molecular weight of 615.71 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline
PubChem CID90388654
Molecular FormulaC32H33N5O6S
Molecular Weight615.71 g/mol
Exact Mass615.22
IUPAC Name3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1OC.COc1cc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc(OC)c1OC
InChIInChI=1S/C23H20N4O3S.C9H13NO3/c1-28-17-11-15(12-18(29-2)23(17)30-3)25-21-8-9-22-24-13-16(27(22)26-21)20-10-14-6-4-5-7-19(14)31-20;1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-13H,1-3H3,(H,25,26);4-5H,10H2,1-3H3
InChIKeyUOHCCVBSXRAZNR-UHFFFAOYSA-N
XLogP6.68
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline (CID 90388654) is 3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline is COc1cc(N)cc(OC)c1OC.COc1cc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc(OC)c1OC.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline?
The InChIKey is UOHCCVBSXRAZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S.C9H13NO3/c1-28-17-11-15(12-18(29-2)23(17)30-3)25-21-8-9-22-24-13-16(27(22)26-21)20-10-14-6-4-5-7-19(14)31-20;1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-13H,1-3H3,(H,25,26);4-5H,10H2,1-3H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline?
3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline has a molecular weight of 615.71 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline is sourced from PubChem (CID 90388654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).