3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole

C21H13FN2OS — CID 11772804

IUPAC3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole
SMILESFc1ccccc1Oc1ccc2c(-c3cc4ccccc4s3)n[nH]c2c1
InChIInChI=1S/C21H13FN2OS/c22-16-6-2-3-7-18(16)25-14-9-10-15-17(12-14)23-24-21(15)20-11-13-5-1-4-8-19(13)26-20/h1-12H,(H,23,24)
InChIKeyHWQOFEFVKXERBU-UHFFFAOYSA-N
MW360.41 g/mol
LogP6.38
Rot. Bonds3

About 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole

3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole (PubChem CID 11772804) has the molecular formula C21H13FN2OS and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole
PubChem CID11772804
Molecular FormulaC21H13FN2OS
Molecular Weight360.41 g/mol
Exact Mass360.07
IUPAC Name3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole
SMILESFc1ccccc1Oc1ccc2c(-c3cc4ccccc4s3)n[nH]c2c1
InChIInChI=1S/C21H13FN2OS/c22-16-6-2-3-7-18(16)25-14-9-10-15-17(12-14)23-24-21(15)20-11-13-5-1-4-8-19(13)26-20/h1-12H,(H,23,24)
InChIKeyHWQOFEFVKXERBU-UHFFFAOYSA-N
XLogP6.38
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole (CID 11772804) is 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole is Fc1ccccc1Oc1ccc2c(-c3cc4ccccc4s3)n[nH]c2c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole?
The InChIKey is HWQOFEFVKXERBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2OS/c22-16-6-2-3-7-18(16)25-14-9-10-15-17(12-14)23-24-21(15)20-11-13-5-1-4-8-19(13)26-20/h1-12H,(H,23,24).
What are the key properties of 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole?
3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole has a molecular weight of 360.41 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-6-(2-fluorophenoxy)-1H-indazole is sourced from PubChem (CID 11772804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).