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

C16H9ClN4O2S — CID 650207

IUPAC[3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9ClN4O2S/c17-14-12-6-1-2-7-13(12)24-15(14)16(22)23-11-5-3-4-10(8-11)21-9-18-19-20-21/h1-9H
InChIKeyXHJDGMSFENJIGC-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.75
Rot. Bonds3

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

[3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 650207) has the molecular formula C16H9ClN4O2S and a molecular weight of 356.79 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID650207
Molecular FormulaC16H9ClN4O2S
Molecular Weight356.79 g/mol
Exact Mass356.01
IUPAC Name[3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9ClN4O2S/c17-14-12-6-1-2-7-13(12)24-15(14)16(22)23-11-5-3-4-10(8-11)21-9-18-19-20-21/h1-9H
InChIKeyXHJDGMSFENJIGC-UHFFFAOYSA-N
XLogP3.75
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(Tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998845
3-(1,2,3,4-Tetrazol-1-YL)phenyl 2-chlorobenzoate
CID 856195
[4-(Tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 9104075
[4-(Tetrazol-1-yl)phenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 18076797
[4-(Tetrazol-1-yl)phenyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 18196722
[4-(Tetrazol-1-yl)phenyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 29440642
[3-(tetrazol-1-yl)phenyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2517185
[3-(tetrazol-1-yl)phenyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2517188
[4-(Tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2641201
4-[1-(2-Methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
CID 3925408
4-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
CID 4442540
[3-(Tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4822420

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 650207) is [3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1cccc(-n2cnnn2)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is XHJDGMSFENJIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O2S/c17-14-12-6-1-2-7-13(12)24-15(14)16(22)23-11-5-3-4-10(8-11)21-9-18-19-20-21/h1-9H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 356.79 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 650207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).