3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid

C12H17NO2S — CID 65063004

IUPAC3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)C1CCCc2sccc21
InChIInChI=1S/C12H17NO2S/c1-13(7-5-12(14)15)10-3-2-4-11-9(10)6-8-16-11/h6,8,10H,2-5,7H2,1H3,(H,14,15)
InChIKeyJRNMWZVAVIEDFF-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.53
Rot. Bonds4

About 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid

3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid (PubChem CID 65063004) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid
PubChem CID65063004
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)C1CCCc2sccc21
InChIInChI=1S/C12H17NO2S/c1-13(7-5-12(14)15)10-3-2-4-11-9(10)6-8-16-11/h6,8,10H,2-5,7H2,1H3,(H,14,15)
InChIKeyJRNMWZVAVIEDFF-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]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

2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
CID 65065018
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
CID 79284180
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid
CID 66253877
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate
CID 71724130
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
N-(5-hydroxypentyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 107202233
3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-phenylpropanamide
CID 46683151
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 62842841
N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 102873252

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid?
The IUPAC name of 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid (CID 65063004) is 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid is CN(CCC(=O)O)C1CCCc2sccc21.
What is the InChIKey of 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid?
The InChIKey is JRNMWZVAVIEDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-13(7-5-12(14)15)10-3-2-4-11-9(10)6-8-16-11/h6,8,10H,2-5,7H2,1H3,(H,14,15).
What are the key properties of 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid?
3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid is sourced from PubChem (CID 65063004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).