[4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate

C16H9FN4O2S — CID 29440642

IUPAC[4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1cc2c(F)cccc2s1
InChIInChI=1S/C16H9FN4O2S/c17-13-2-1-3-14-12(13)8-15(24-14)16(22)23-11-6-4-10(5-7-11)21-9-18-19-20-21/h1-9H
InChIKeyOTUJJNNRIHDSMU-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.24
Rot. Bonds3

About [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate

[4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 29440642) has the molecular formula C16H9FN4O2S and a molecular weight of 340.34 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID29440642
Molecular FormulaC16H9FN4O2S
Molecular Weight340.34 g/mol
Exact Mass340.04
IUPAC Name[4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1cc2c(F)cccc2s1
InChIInChI=1S/C16H9FN4O2S/c17-13-2-1-3-14-12(13)8-15(24-14)16(22)23-11-6-4-10(5-7-11)21-9-18-19-20-21/h1-9H
InChIKeyOTUJJNNRIHDSMU-UHFFFAOYSA-N
XLogP3.24
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate (CID 29440642) is [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate is O=C(Oc1ccc(-n2cnnn2)cc1)c1cc2c(F)cccc2s1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is OTUJJNNRIHDSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O2S/c17-13-2-1-3-14-12(13)8-15(24-14)16(22)23-11-6-4-10(5-7-11)21-9-18-19-20-21/h1-9H.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate?
[4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 29440642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).