3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid

C13H13NO5S2 — CID 107215011

IUPAC3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C13H13NO5S2/c15-8-5-6-14(7-8)21(18,19)12-9-3-1-2-4-10(9)20-11(12)13(16)17/h1-4,8,15H,5-7H2,(H,16,17)/t8-/m1/s1
InChIKeyWKNHJHRUIKNUDI-MRVPVSSYSA-N
MW327.38 g/mol
LogP1.35
Rot. Bonds3

About 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid

3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid (PubChem CID 107215011) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
PubChem CID107215011
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C13H13NO5S2/c15-8-5-6-14(7-8)21(18,19)12-9-3-1-2-4-10(9)20-11(12)13(16)17/h1-4,8,15H,5-7H2,(H,16,17)/t8-/m1/s1
InChIKeyWKNHJHRUIKNUDI-MRVPVSSYSA-N
XLogP1.35
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid (CID 107215011) is 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1S(=O)(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is WKNHJHRUIKNUDI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c15-8-5-6-14(7-8)21(18,19)12-9-3-1-2-4-10(9)20-11(12)13(16)17/h1-4,8,15H,5-7H2,(H,16,17)/t8-/m1/s1.
What are the key properties of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid?
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 107215011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).