5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid

C11H14BrNO5S2 — CID 43612982

IUPAC5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
SMILESCCC1COCCN1S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C11H14BrNO5S2/c1-2-7-6-18-4-3-13(7)20(16,17)9-5-8(11(14)15)19-10(9)12/h5,7H,2-4,6H2,1H3,(H,14,15)
InChIKeyHXDFWHOMWSHZJR-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.01
Rot. Bonds4

About 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid

5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 43612982) has the molecular formula C11H14BrNO5S2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID43612982
Molecular FormulaC11H14BrNO5S2
Molecular Weight384.27 g/mol
Exact Mass382.95
IUPAC Name5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
SMILESCCC1COCCN1S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C11H14BrNO5S2/c1-2-7-6-18-4-3-13(7)20(16,17)9-5-8(11(14)15)19-10(9)12/h5,7H,2-4,6H2,1H3,(H,14,15)
InChIKeyHXDFWHOMWSHZJR-UHFFFAOYSA-N
XLogP2.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid (CID 43612982) is 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid is CCC1COCCN1S(=O)(=O)c1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is HXDFWHOMWSHZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S2/c1-2-7-6-18-4-3-13(7)20(16,17)9-5-8(11(14)15)19-10(9)12/h5,7H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid?
5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 384.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 43612982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).