[4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C16H8ClFN4O2S — CID 18076797

IUPAC[4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H8ClFN4O2S/c17-14-12-6-1-9(18)7-13(12)25-15(14)16(23)24-11-4-2-10(3-5-11)22-8-19-20-21-22/h1-8H
InChIKeyROKURFAMSWWZJP-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.89
Rot. Bonds3

About [4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 18076797) has the molecular formula C16H8ClFN4O2S and a molecular weight of 374.78 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID18076797
Molecular FormulaC16H8ClFN4O2S
Molecular Weight374.78 g/mol
Exact Mass374.00
IUPAC Name[4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H8ClFN4O2S/c17-14-12-6-1-9(18)7-13(12)25-15(14)16(23)24-11-4-2-10(3-5-11)22-8-19-20-21-22/h1-8H
InChIKeyROKURFAMSWWZJP-UHFFFAOYSA-N
XLogP3.89
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.89
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] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 18076797) is [4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(Oc1ccc(-n2cnnn2)cc1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is ROKURFAMSWWZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN4O2S/c17-14-12-6-1-9(18)7-13(12)25-15(14)16(23)24-11-4-2-10(3-5-11)22-8-19-20-21-22/h1-8H.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[4-(tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 374.78 g/mol, XLogP of 3.89, 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] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18076797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).