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

C16H14N4O2S — CID 4822420

IUPAC[3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H14N4O2S/c21-16(15-8-11-4-1-2-7-14(11)23-15)22-13-6-3-5-12(9-13)20-10-17-18-19-20/h3,5-6,8-10H,1-2,4,7H2
InChIKeyRBAQHUWCWIFTBA-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.82
Rot. Bonds3

About [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 4822420) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID4822420
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name[3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H14N4O2S/c21-16(15-8-11-4-1-2-7-14(11)23-15)22-13-6-3-5-12(9-13)20-10-17-18-19-20/h3,5-6,8-10H,1-2,4,7H2
InChIKeyRBAQHUWCWIFTBA-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'}

Analyze [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 4822420) is [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(Oc1cccc(-n2cnnn2)c1)c1cc2c(s1)CCCC2.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is RBAQHUWCWIFTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-16(15-8-11-4-1-2-7-14(11)23-15)22-13-6-3-5-12(9-13)20-10-17-18-19-20/h3,5-6,8-10H,1-2,4,7H2.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[3-(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 [3-(tetrazol-1-yl)phenyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4822420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).