2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid

C14H16N2O2S — CID 14501941

IUPAC2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)C1CCc2cc(CCn3ccnc3)sc2C1
InChIInChI=1S/C14H16N2O2S/c17-14(18)11-2-1-10-7-12(19-13(10)8-11)3-5-16-6-4-15-9-16/h4,6-7,9,11H,1-3,5,8H2,(H,17,18)
InChIKeyZINIAQJJKPWARU-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.38
Rot. Bonds4

About 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid

2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid (PubChem CID 14501941) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
PubChem CID14501941
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)C1CCc2cc(CCn3ccnc3)sc2C1
InChIInChI=1S/C14H16N2O2S/c17-14(18)11-2-1-10-7-12(19-13(10)8-11)3-5-16-6-4-15-9-16/h4,6-7,9,11H,1-3,5,8H2,(H,17,18)
InChIKeyZINIAQJJKPWARU-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid (CID 14501941) is 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid is O=C(O)C1CCc2cc(CCn3ccnc3)sc2C1.
What is the InChIKey of 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid?
The InChIKey is ZINIAQJJKPWARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(18)11-2-1-10-7-12(19-13(10)8-11)3-5-16-6-4-15-9-16/h4,6-7,9,11H,1-3,5,8H2,(H,17,18).
What are the key properties of 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid?
2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 14501941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).