5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid

C12H14BrNO5S2 — CID 63764566

IUPAC5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2C3CCC2CC(O)C3)c(Br)s1
InChIInChI=1S/C12H14BrNO5S2/c13-11-10(5-9(20-11)12(16)17)21(18,19)14-6-1-2-7(14)4-8(15)3-6/h5-8,15H,1-4H2,(H,16,17)
InChIKeyVQXKSRPMFHABQN-UHFFFAOYSA-N
MW396.28 g/mol
LogP1.89
Rot. Bonds3

About 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid

5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid (PubChem CID 63764566) has the molecular formula C12H14BrNO5S2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid
PubChem CID63764566
Molecular FormulaC12H14BrNO5S2
Molecular Weight396.28 g/mol
Exact Mass394.95
IUPAC Name5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2C3CCC2CC(O)C3)c(Br)s1
InChIInChI=1S/C12H14BrNO5S2/c13-11-10(5-9(20-11)12(16)17)21(18,19)14-6-1-2-7(14)4-8(15)3-6/h5-8,15H,1-4H2,(H,16,17)
InChIKeyVQXKSRPMFHABQN-UHFFFAOYSA-N
XLogP1.89
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid (CID 63764566) is 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2C3CCC2CC(O)C3)c(Br)s1.
What is the InChIKey of 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid?
The InChIKey is VQXKSRPMFHABQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S2/c13-11-10(5-9(20-11)12(16)17)21(18,19)14-6-1-2-7(14)4-8(15)3-6/h5-8,15H,1-4H2,(H,16,17).
What are the key properties of 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid?
5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid has a molecular weight of 396.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63764566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).