(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid

C13H13NO4S2 — CID 120968936

IUPAC(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1S(=O)(=O)c1csc2ccccc12
InChIInChI=1S/C13H13NO4S2/c15-13(16)10-5-3-7-14(10)20(17,18)12-8-19-11-6-2-1-4-9(11)12/h1-2,4,6,8,10H,3,5,7H2,(H,15,16)/t10-/m1/s1
InChIKeyYHIIKYFBMHZVER-SNVBAGLBSA-N
MW311.38 g/mol
LogP2.14
Rot. Bonds3

About (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid

(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 120968936) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID120968936
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1S(=O)(=O)c1csc2ccccc12
InChIInChI=1S/C13H13NO4S2/c15-13(16)10-5-3-7-14(10)20(17,18)12-8-19-11-6-2-1-4-9(11)12/h1-2,4,6,8,10H,3,5,7H2,(H,15,16)/t10-/m1/s1
InChIKeyYHIIKYFBMHZVER-SNVBAGLBSA-N
XLogP2.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
1-(1H-indol-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 167910792
(2R)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069629
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 54048299
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
(2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166385554
1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 85178324
(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 10541446
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
(2R)-1-(2,5-dibromothiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923103
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid (CID 120968936) is (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1S(=O)(=O)c1csc2ccccc12.
What is the InChIKey of (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YHIIKYFBMHZVER-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13NO4S2/c15-13(16)10-5-3-7-14(10)20(17,18)12-8-19-11-6-2-1-4-9(11)12/h1-2,4,6,8,10H,3,5,7H2,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120968936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).