3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid

C10H13NO5S2 — CID 112624774

IUPAC3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C10H13NO5S2/c12-6-7-1-3-11(5-7)18(15,16)8-2-4-17-9(8)10(13)14/h2,4,7,12H,1,3,5-6H2,(H,13,14)
InChIKeyYPGXOFPOZMFERJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.45
Rot. Bonds4

About 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid

3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid (PubChem CID 112624774) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
PubChem CID112624774
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C10H13NO5S2/c12-6-7-1-3-11(5-7)18(15,16)8-2-4-17-9(8)10(13)14/h2,4,7,12H,1,3,5-6H2,(H,13,14)
InChIKeyYPGXOFPOZMFERJ-UHFFFAOYSA-N
XLogP0.45
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid (CID 112624774) is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid is O=C(O)c1sccc1S(=O)(=O)N1CCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The InChIKey is YPGXOFPOZMFERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S2/c12-6-7-1-3-11(5-7)18(15,16)8-2-4-17-9(8)10(13)14/h2,4,7,12H,1,3,5-6H2,(H,13,14).
What are the key properties of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid?
3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 112624774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).