2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid

C15H19NO3S — CID 136556436

IUPAC2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2CC3CCC2C(C(=O)O)C3)s1
InChIInChI=1S/C15H19NO3S/c1-8-5-9(2)20-13(8)14(17)16-7-10-3-4-12(16)11(6-10)15(18)19/h5,10-12H,3-4,6-7H2,1-2H3,(H,18,19)
InChIKeyYPVHELNCZLUUDL-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.69
Rot. Bonds2

About 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid

2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid (PubChem CID 136556436) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
PubChem CID136556436
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2CC3CCC2C(C(=O)O)C3)s1
InChIInChI=1S/C15H19NO3S/c1-8-5-9(2)20-13(8)14(17)16-7-10-3-4-12(16)11(6-10)15(18)19/h5,10-12H,3-4,6-7H2,1-2H3,(H,18,19)
InChIKeyYPVHELNCZLUUDL-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The IUPAC name of 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid (CID 136556436) is 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid is Cc1cc(C)c(C(=O)N2CC3CCC2C(C(=O)O)C3)s1.
What is the InChIKey of 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The InChIKey is YPVHELNCZLUUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-8-5-9(2)20-13(8)14(17)16-7-10-3-4-12(16)11(6-10)15(18)19/h5,10-12H,3-4,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid is sourced from PubChem (CID 136556436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).