(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

C15H15NO3S — CID 10541446

IUPAC(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C15H15NO3S/c17-14(16-7-3-5-12(16)15(18)19)8-10-9-20-13-6-2-1-4-11(10)13/h1-2,4,6,9,12H,3,5,7-8H2,(H,18,19)/t12-/m0/s1
InChIKeyGZWREJWUSZRJDR-LBPRGKRZSA-N
MW289.36 g/mol
LogP2.52
Rot. Bonds3

About (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 10541446) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID10541446
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C15H15NO3S/c17-14(16-7-3-5-12(16)15(18)19)8-10-9-20-13-6-2-1-4-11(10)13/h1-2,4,6,9,12H,3,5,7-8H2,(H,18,19)/t12-/m0/s1
InChIKeyGZWREJWUSZRJDR-LBPRGKRZSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 85178324
1-(2-naphthalen-1-ylacetyl)piperidine-2-carboxylic acid
CID 43822910
1-[2-(1-benzothiophen-3-yl)acetyl]piperidine-3-sulfonamide
CID 138995427
(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 120968936
(2S)-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
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1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119175967
(2R)-1-[2-(2-propan-2-yloxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371810
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
(2R)-1-[2-(4-acetylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119372064
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355662

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 10541446) is (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)Cc1csc2ccccc12.
What is the InChIKey of (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GZWREJWUSZRJDR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-14(16-7-3-5-12(16)15(18)19)8-10-9-20-13-6-2-1-4-11(10)13/h1-2,4,6,9,12H,3,5,7-8H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10541446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).