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

C17H16N4O2S — CID 2998845

IUPAC[3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(C(=O)Oc3cccc(-n4cnnn4)c3)csc2C1
InChIInChI=1S/C17H16N4O2S/c1-11-5-6-14-15(9-24-16(14)7-11)17(22)23-13-4-2-3-12(8-13)21-10-18-19-20-21/h2-4,8-11H,5-7H2,1H3
InChIKeyIXDJYQQQIXMOAX-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.07
Rot. Bonds3

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

[3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2998845) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2998845
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name[3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(C(=O)Oc3cccc(-n4cnnn4)c3)csc2C1
InChIInChI=1S/C17H16N4O2S/c1-11-5-6-14-15(9-24-16(14)7-11)17(22)23-13-4-2-3-12(8-13)21-10-18-19-20-21/h2-4,8-11H,5-7H2,1H3
InChIKeyIXDJYQQQIXMOAX-UHFFFAOYSA-N
XLogP3.07
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.07
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-(1H-tetraazol-1-yl)phenyl 4-methylbenzoate
CID 856194
3-Chloro-benzo[b]thiophene-2-carboxylic acid 3-tetrazol-1-yl-phenyl ester
CID 650207
3-(1,2,3,4-Tetrazol-1-YL)phenyl benzoate
CID 856196
[4-(Tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 9104075
[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-(1H-tetraazol-1-yl)phenyl 2-thiophenecarboxylate
CID 855911
3-(1H-tetrazol-1-yl)phenyl 4-tert-butylbenzoate
CID 29775906
Ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1140132
[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

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2998845) is [3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(C(=O)Oc3cccc(-n4cnnn4)c3)csc2C1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IXDJYQQQIXMOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-5-6-14-15(9-24-16(14)7-11)17(22)23-13-4-2-3-12(8-13)21-10-18-19-20-21/h2-4,8-11H,5-7H2,1H3.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[3-(tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 3.07, 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] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2998845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).