[4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C16H14N4O2S — CID 2641201

IUPAC[4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H14N4O2S/c21-16(15-9-11-3-1-2-4-14(11)23-15)22-13-7-5-12(6-8-13)20-10-17-18-19-20/h5-10H,1-4H2
InChIKeyHJUMSQUTKODFSA-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.82
Rot. Bonds3

About [4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2641201) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID2641201
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name[4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H14N4O2S/c21-16(15-9-11-3-1-2-4-14(11)23-15)22-13-7-5-12(6-8-13)20-10-17-18-19-20/h5-10H,1-4H2
InChIKeyHJUMSQUTKODFSA-UHFFFAOYSA-N
XLogP2.82
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.82
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] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2641201) is [4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(Oc1ccc(-n2cnnn2)cc1)c1cc2c(s1)CCCC2.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is HJUMSQUTKODFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-16(15-9-11-3-1-2-4-14(11)23-15)22-13-7-5-12(6-8-13)20-10-17-18-19-20/h5-10H,1-4H2.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[4-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 2.82, 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] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2641201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).