acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone

C20H27N5O5S — CID 86696328

IUPACacetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone
SMILESCC(=O)O.CC(=O)O.CNCCCNc1ccc2ncc(-c3ccc(C(C)=O)s3)n2n1
InChIInChI=1S/C16H19N5OS.2C2H4O2/c1-11(22)13-4-5-14(23-13)12-10-19-16-7-6-15(20-21(12)16)18-9-3-8-17-2;2*1-2(3)4/h4-7,10,17H,3,8-9H2,1-2H3,(H,18,20);2*1H3,(H,3,4)
InChIKeyXGGLQLTWXAFQFK-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.86
Rot. Bonds7

About acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone

acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone (PubChem CID 86696328) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Nameacetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone
PubChem CID86696328
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Nameacetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone
SMILESCC(=O)O.CC(=O)O.CNCCCNc1ccc2ncc(-c3ccc(C(C)=O)s3)n2n1
InChIInChI=1S/C16H19N5OS.2C2H4O2/c1-11(22)13-4-5-14(23-13)12-10-19-16-7-6-15(20-21(12)16)18-9-3-8-17-2;2*1-2(3)4/h4-7,10,17H,3,8-9H2,1-2H3,(H,18,20);2*1H3,(H,3,4)
InChIKeyXGGLQLTWXAFQFK-UHFFFAOYSA-N
XLogP2.86
TPSA145.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone?
The IUPAC name of acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone (CID 86696328) is acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone?
The canonical SMILES for acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone is CC(=O)O.CC(=O)O.CNCCCNc1ccc2ncc(-c3ccc(C(C)=O)s3)n2n1.
What is the InChIKey of acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone?
The InChIKey is XGGLQLTWXAFQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS.2C2H4O2/c1-11(22)13-4-5-14(23-13)12-10-19-16-7-6-15(20-21(12)16)18-9-3-8-17-2;2*1-2(3)4/h4-7,10,17H,3,8-9H2,1-2H3,(H,18,20);2*1H3,(H,3,4).
What are the key properties of acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone?
acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone has a molecular weight of 449.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[5-[6-[3-(methylamino)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 86696328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).