[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate

C15H11FN2O2S — CID 174470208

IUPAC[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(/C=C/c3cccs3)n[nH]c2cc1F
InChIInChI=1S/C15H11FN2O2S/c1-9(19)20-15-7-11-13(5-4-10-3-2-6-21-10)17-18-14(11)8-12(15)16/h2-8H,1H3,(H,17,18)/b5-4+
InChIKeyJSVVXVZEJAGAMX-SNAWJCMRSA-N
MW302.33 g/mol
LogP3.86
Rot. Bonds3

About [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate

[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate (PubChem CID 174470208) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate.

Molecular Properties

Compound Name[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate
PubChem CID174470208
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(/C=C/c3cccs3)n[nH]c2cc1F
InChIInChI=1S/C15H11FN2O2S/c1-9(19)20-15-7-11-13(5-4-10-3-2-6-21-10)17-18-14(11)8-12(15)16/h2-8H,1H3,(H,17,18)/b5-4+
InChIKeyJSVVXVZEJAGAMX-SNAWJCMRSA-N
XLogP3.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate?
The IUPAC name of [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate (CID 174470208) is [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate.
What is the SMILES notation for [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate?
The canonical SMILES for [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate is CC(=O)Oc1cc2c(/C=C/c3cccs3)n[nH]c2cc1F.
What is the InChIKey of [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate?
The InChIKey is JSVVXVZEJAGAMX-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c1-9(19)20-15-7-11-13(5-4-10-3-2-6-21-10)17-18-14(11)8-12(15)16/h2-8H,1H3,(H,17,18)/b5-4+.
What are the key properties of [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate?
[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate has a molecular weight of 302.33 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl] acetate is sourced from PubChem (CID 174470208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).