3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine

C17H18N2O2S — CID 59536230

IUPAC3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine
SMILESCCCCOc1ccc2cc(-c3ccc(OC)nn3)sc2c1
InChIInChI=1S/C17H18N2O2S/c1-3-4-9-21-13-6-5-12-10-16(22-15(12)11-13)14-7-8-17(20-2)19-18-14/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyXZDUGBCVWJVZHA-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.55
Rot. Bonds6

About 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine

3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine (PubChem CID 59536230) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine.

Molecular Properties

Compound Name3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine
PubChem CID59536230
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine
SMILESCCCCOc1ccc2cc(-c3ccc(OC)nn3)sc2c1
InChIInChI=1S/C17H18N2O2S/c1-3-4-9-21-13-6-5-12-10-16(22-15(12)11-13)14-7-8-17(20-2)19-18-14/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyXZDUGBCVWJVZHA-UHFFFAOYSA-N
XLogP4.55
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine?
The IUPAC name of 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine (CID 59536230) is 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine.
What is the SMILES notation for 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine?
The canonical SMILES for 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine is CCCCOc1ccc2cc(-c3ccc(OC)nn3)sc2c1.
What is the InChIKey of 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine?
The InChIKey is XZDUGBCVWJVZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-4-9-21-13-6-5-12-10-16(22-15(12)11-13)14-7-8-17(20-2)19-18-14/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine?
3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine has a molecular weight of 314.41 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butoxy-1-benzothiophen-2-yl)-6-methoxypyridazine is sourced from PubChem (CID 59536230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).