(2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid

C11H11NO2S — CID 22822543

IUPAC(2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid
SMILESN[C@@H](Cc1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H11NO2S/c12-9(11(13)14)6-8-5-7-3-1-2-4-10(7)15-8/h1-5,9H,6,12H2,(H,13,14)/t9-/m0/s1
InChIKeyXRYMBDSTGWVPBC-VIFPVBQESA-N
MW221.28 g/mol
LogP1.86
Rot. Bonds3

About (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid

(2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid (PubChem CID 22822543) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid
PubChem CID22822543
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid
SMILESN[C@@H](Cc1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H11NO2S/c12-9(11(13)14)6-8-5-7-3-1-2-4-10(7)15-8/h1-5,9H,6,12H2,(H,13,14)/t9-/m0/s1
InChIKeyXRYMBDSTGWVPBC-VIFPVBQESA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid (CID 22822543) is (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid is N[C@@H](Cc1cc2ccccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid?
The InChIKey is XRYMBDSTGWVPBC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NO2S/c12-9(11(13)14)6-8-5-7-3-1-2-4-10(7)15-8/h1-5,9H,6,12H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid?
(2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 22822543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).