[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C17H11FN4O2S — CID 18196722

IUPAC[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(-n3cnnn3)cc2)sc2cccc(F)c12
InChIInChI=1S/C17H11FN4O2S/c1-10-15-13(18)3-2-4-14(15)25-16(10)17(23)24-12-7-5-11(6-8-12)22-9-19-20-21-22/h2-9H,1H3
InChIKeyGWOBTMINTTUKJS-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.54
Rot. Bonds3

About [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 18196722) has the molecular formula C17H11FN4O2S and a molecular weight of 354.37 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID18196722
Molecular FormulaC17H11FN4O2S
Molecular Weight354.37 g/mol
Exact Mass354.06
IUPAC Name[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(-n3cnnn3)cc2)sc2cccc(F)c12
InChIInChI=1S/C17H11FN4O2S/c1-10-15-13(18)3-2-4-14(15)25-16(10)17(23)24-12-7-5-11(6-8-12)22-9-19-20-21-22/h2-9H,1H3
InChIKeyGWOBTMINTTUKJS-UHFFFAOYSA-N
XLogP3.54
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.54
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-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 18196722) is [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)Oc2ccc(-n3cnnn3)cc2)sc2cccc(F)c12.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is GWOBTMINTTUKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2S/c1-10-15-13(18)3-2-4-14(15)25-16(10)17(23)24-12-7-5-11(6-8-12)22-9-19-20-21-22/h2-9H,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 3.54, 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-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18196722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).