3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline

C28H25N5O2S — CID 90388648

IUPAC3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline
SMILESCOc1cccc(N)c1.COc1cccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)c1
InChIInChI=1S/C21H16N4OS.C7H9NO/c1-26-16-7-4-6-15(12-16)23-20-9-10-21-22-13-17(25(21)24-20)19-11-14-5-2-3-8-18(14)27-19;1-9-7-4-2-3-6(8)5-7/h2-13H,1H3,(H,23,24);2-5H,8H2,1H3
InChIKeyZQHKFIXJVJUDQX-UHFFFAOYSA-N
MW495.61 g/mol
LogP6.64
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline

3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline (PubChem CID 90388648) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline
PubChem CID90388648
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline
SMILESCOc1cccc(N)c1.COc1cccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)c1
InChIInChI=1S/C21H16N4OS.C7H9NO/c1-26-16-7-4-6-15(12-16)23-20-9-10-21-22-13-17(25(21)24-20)19-11-14-5-2-3-8-18(14)27-19;1-9-7-4-2-3-6(8)5-7/h2-13H,1H3,(H,23,24);2-5H,8H2,1H3
InChIKeyZQHKFIXJVJUDQX-UHFFFAOYSA-N
XLogP6.64
TPSA86.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline (CID 90388648) is 3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline is COc1cccc(N)c1.COc1cccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline?
The InChIKey is ZQHKFIXJVJUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS.C7H9NO/c1-26-16-7-4-6-15(12-16)23-20-9-10-21-22-13-17(25(21)24-20)19-11-14-5-2-3-8-18(14)27-19;1-9-7-4-2-3-6(8)5-7/h2-13H,1H3,(H,23,24);2-5H,8H2,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline?
3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline has a molecular weight of 495.61 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-methoxyaniline is sourced from PubChem (CID 90388648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).