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

C13H14N2O2S — CID 14501917

IUPAC5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCC(Cn1ccnc1)C2
InChIInChI=1S/C13H14N2O2S/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h3-4,6,8-9H,1-2,5,7H2,(H,16,17)
InChIKeyYLSJYNPDOZAUON-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.45
Rot. Bonds3

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

5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 14501917) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
PubChem CID14501917
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCC(Cn1ccnc1)C2
InChIInChI=1S/C13H14N2O2S/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h3-4,6,8-9H,1-2,5,7H2,(H,16,17)
InChIKeyYLSJYNPDOZAUON-UHFFFAOYSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 14501917) is 5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(s1)CCC(Cn1ccnc1)C2.
What is the InChIKey of 5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is YLSJYNPDOZAUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h3-4,6,8-9H,1-2,5,7H2,(H,16,17).
What are the key properties of 5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 14501917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).