3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid

C13H16N2O2S — CID 115256146

IUPAC3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
SMILESCNC(CNCc1csc2ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-14-11(13(16)17)7-15-6-9-8-18-12-5-3-2-4-10(9)12/h2-5,8,11,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyQGQIBUQPJNETII-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.66
Rot. Bonds6

About 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid

3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid (PubChem CID 115256146) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
PubChem CID115256146
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
SMILESCNC(CNCc1csc2ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-14-11(13(16)17)7-15-6-9-8-18-12-5-3-2-4-10(9)12/h2-5,8,11,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyQGQIBUQPJNETII-UHFFFAOYSA-N
XLogP1.66
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)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

Related Compounds

(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
N-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 62694134
1-(1-benzothiophen-3-ylmethylamino)-4-methylpentan-2-ol
CID 103631658
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
2-(1-benzothiophen-3-ylmethylamino)-N-propan-2-ylacetamide
CID 60704968
2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
CID 62698115
N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine
CID 66977939
3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
CID 62699047
(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid
CID 120693442
2-(1-benzothiophen-3-ylmethylamino)ethanol
CID 60705162

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid (CID 115256146) is 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid is CNC(CNCc1csc2ccccc12)C(=O)O.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid?
The InChIKey is QGQIBUQPJNETII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-14-11(13(16)17)7-15-6-9-8-18-12-5-3-2-4-10(9)12/h2-5,8,11,14-15H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid?
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid has a molecular weight of 264.35 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid is sourced from PubChem (CID 115256146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).