3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid

C30H25N5O6S — CID 122447013

IUPAC3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid
SMILESCOc1cc2cc(-c3cnc4ccc(Nc5cccc(C(=O)O)c5)nn34)sc2cc1OC.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N4O4S.C7H7NO2/c1-30-17-9-14-10-20(32-19(14)11-18(17)31-2)16-12-24-22-7-6-21(26-27(16)22)25-15-5-3-4-13(8-15)23(28)29;8-6-3-1-2-5(4-6)7(9)10/h3-12H,1-2H3,(H,25,26)(H,28,29);1-4H,8H2,(H,9,10)
InChIKeyPPDZZZDYABXDNH-UHFFFAOYSA-N
MW583.63 g/mol
LogP6.04
Rot. Bonds7

About 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid

3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid (PubChem CID 122447013) has the molecular formula C30H25N5O6S and a molecular weight of 583.63 g/mol. Its IUPAC name is 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid
PubChem CID122447013
Molecular FormulaC30H25N5O6S
Molecular Weight583.63 g/mol
Exact Mass583.15
IUPAC Name3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid
SMILESCOc1cc2cc(-c3cnc4ccc(Nc5cccc(C(=O)O)c5)nn34)sc2cc1OC.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N4O4S.C7H7NO2/c1-30-17-9-14-10-20(32-19(14)11-18(17)31-2)16-12-24-22-7-6-21(26-27(16)22)25-15-5-3-4-13(8-15)23(28)29;8-6-3-1-2-5(4-6)7(9)10/h3-12H,1-2H3,(H,25,26)(H,28,29);1-4H,8H2,(H,9,10)
InChIKeyPPDZZZDYABXDNH-UHFFFAOYSA-N
XLogP6.04
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline
CID 90388654
5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid
CID 90393494
N-(3,4-dimethylphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine;N-(3,4-dimethylphenyl)-3-(6-fluoronaphthalen-2-yl)imidazo[1,2-b]pyridazin-6-amine;N-(3,4-dimethylphenyl)-3-(6-methylnaphthalen-2-yl)imidazo[1,2-b]pyridazin-6-amine;N-(3,4-dimethylphenyl)-3-naphthalen-2-ylimidazo[1,2-b]pyridazin-6-amine;methane;3-[(3-naphthalen-2-ylimidazo[1,2-b]pyridazin-6-yl)amino]benzoic acid
CID 157341300
N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 90388069
N-(3,4-dimethoxyphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 78426690
3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid
CID 122447039
N-(3,4-dimethylphenyl)-3-thieno[2,3-b]pyridin-2-ylimidazo[1,2-b]pyridazin-6-amine
CID 121419107
N-(3,4-dimethylphenyl)-3-(7-methoxythieno[3,2-c]pyridin-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 121419111
6-chloro-3-(6-methoxy-4,5-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazine;N-(3,4-dimethylphenyl)-3-(6-methoxy-4,5-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 159217811
3-[6-(3,4-dimethoxyanilino)imidazo[1,2-b]pyridazin-3-yl]phenol
CID 78427884
3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 126471896
N-cyclohexyl-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 123690398

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid?
The IUPAC name of 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid (CID 122447013) is 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid.
What is the SMILES notation for 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid?
The canonical SMILES for 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid is COc1cc2cc(-c3cnc4ccc(Nc5cccc(C(=O)O)c5)nn34)sc2cc1OC.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid?
The InChIKey is PPDZZZDYABXDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S.C7H7NO2/c1-30-17-9-14-10-20(32-19(14)11-18(17)31-2)16-12-24-22-7-6-21(26-27(16)22)25-15-5-3-4-13(8-15)23(28)29;8-6-3-1-2-5(4-6)7(9)10/h3-12H,1-2H3,(H,25,26)(H,28,29);1-4H,8H2,(H,9,10).
What are the key properties of 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid?
3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid has a molecular weight of 583.63 g/mol, XLogP of 6.04, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid is sourced from PubChem (CID 122447013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).