3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine

C16H15FN2O2S — CID 46944769

IUPAC3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine
SMILESCOc1ccc(-c2cc3ccc(OCCCF)cc3s2)nn1
InChIInChI=1S/C16H15FN2O2S/c1-20-16-6-5-13(18-19-16)15-9-11-3-4-12(10-14(11)22-15)21-8-2-7-17/h3-6,9-10H,2,7-8H2,1H3
InChIKeyFICQGDQTFKJDCC-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.11
Rot. Bonds6

About 3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine

3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine (PubChem CID 46944769) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine.

Molecular Properties

Compound Name3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine
PubChem CID46944769
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine
SMILESCOc1ccc(-c2cc3ccc(OCCCF)cc3s2)nn1
InChIInChI=1S/C16H15FN2O2S/c1-20-16-6-5-13(18-19-16)15-9-11-3-4-12(10-14(11)22-15)21-8-2-7-17/h3-6,9-10H,2,7-8H2,1H3
InChIKeyFICQGDQTFKJDCC-UHFFFAOYSA-N
XLogP4.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.11
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-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine?
The IUPAC name of 3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine (CID 46944769) is 3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine.
What is the SMILES notation for 3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine?
The canonical SMILES for 3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine is COc1ccc(-c2cc3ccc(OCCCF)cc3s2)nn1.
What is the InChIKey of 3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine?
The InChIKey is FICQGDQTFKJDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-20-16-6-5-13(18-19-16)15-9-11-3-4-12(10-14(11)22-15)21-8-2-7-17/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine?
3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine has a molecular weight of 318.37 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-6-methoxypyridazine is sourced from PubChem (CID 46944769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).