4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid

C9H11NO4S2 — CID 706587

IUPAC4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2)cs1
InChIInChI=1S/C9H11NO4S2/c11-9(12)8-5-7(6-15-8)16(13,14)10-3-1-2-4-10/h5-6H,1-4H2,(H,11,12)
InChIKeyURMZBSZJPVHQGB-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.23
Rot. Bonds3

About 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid

4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid (PubChem CID 706587) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
PubChem CID706587
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2)cs1
InChIInChI=1S/C9H11NO4S2/c11-9(12)8-5-7(6-15-8)16(13,14)10-3-1-2-4-10/h5-6H,1-4H2,(H,11,12)
InChIKeyURMZBSZJPVHQGB-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid?
The IUPAC name of 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid (CID 706587) is 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2CCCC2)cs1.
What is the InChIKey of 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid?
The InChIKey is URMZBSZJPVHQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c11-9(12)8-5-7(6-15-8)16(13,14)10-3-1-2-4-10/h5-6H,1-4H2,(H,11,12).
What are the key properties of 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid?
4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 706587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).