2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid

C14H16N2O2S — CID 82888377

IUPAC2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid
SMILESC[C@H](NCc1ccc(CC(=O)O)s1)c1cccnc1
InChIInChI=1S/C14H16N2O2S/c1-10(11-3-2-6-15-8-11)16-9-13-5-4-12(19-13)7-14(17)18/h2-6,8,10,16H,7,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyIOUCRCSSBCJEOR-JTQLQIEISA-N
MW276.36 g/mol
LogP2.62
Rot. Bonds6

About 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82888377) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid
PubChem CID82888377
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid
SMILESC[C@H](NCc1ccc(CC(=O)O)s1)c1cccnc1
InChIInChI=1S/C14H16N2O2S/c1-10(11-3-2-6-15-8-11)16-9-13-5-4-12(19-13)7-14(17)18/h2-6,8,10,16H,7,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyIOUCRCSSBCJEOR-JTQLQIEISA-N
XLogP2.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic 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

(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 28655921
N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 43181722
(1S)-N-[(5-phenylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951056
2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 114158445
2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile
CID 113250098
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422
1-phenyl-N-[[5-[(1-phenylethylamino)methyl]thiophen-2-yl]methyl]ethanamine
CID 78022429
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414
5-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]furan-2-carboxylic acid
CID 81404845
methyl 2-[5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82886056
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid (CID 82888377) is 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid is C[C@H](NCc1ccc(CC(=O)O)s1)c1cccnc1.
What is the InChIKey of 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is IOUCRCSSBCJEOR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10(11-3-2-6-15-8-11)16-9-13-5-4-12(19-13)7-14(17)18/h2-6,8,10,16H,7,9H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 276.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82888377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).