2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid

C14H15NO2S — CID 54960058

IUPAC2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(-c2ccccc2)cs1)C(=O)O
InChIInChI=1S/C14H15NO2S/c1-10(14(16)17)15-8-13-7-12(9-18-13)11-5-3-2-4-6-11/h2-7,9-10,15H,8H2,1H3,(H,16,17)
InChIKeyPNPFHIHKMRFDGY-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.98
Rot. Bonds5

About 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid

2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid (PubChem CID 54960058) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
PubChem CID54960058
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(-c2ccccc2)cs1)C(=O)O
InChIInChI=1S/C14H15NO2S/c1-10(14(16)17)15-8-13-7-12(9-18-13)11-5-3-2-4-6-11/h2-7,9-10,15H,8H2,1H3,(H,16,17)
InChIKeyPNPFHIHKMRFDGY-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate
CID 61018262
2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid
CID 54959776
2-methyl-N-[(4-phenylthiophen-2-yl)methyl]pentan-3-amine
CID 55191416
3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine
CID 104827818
1-methylsulfanyl-N-[(4-phenylthiophen-2-yl)methyl]propan-2-amine
CID 115639875
4,4-dimethyl-3-[(4-phenylthiophen-2-yl)methylamino]pentan-1-ol
CID 106349255
1-(5-methylfuran-2-yl)-N-[(4-phenylthiophen-2-yl)methyl]ethanamine
CID 61017877
N-[(4-phenylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 61019203
ethyl 2-[(4-phenylthiophen-2-yl)methylamino]acetate
CID 54903997
N-ethyl-2-[(4-phenylthiophen-2-yl)methylamino]acetamide
CID 54903925
3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol
CID 54904244
N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106227304

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid (CID 54960058) is 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid is CC(NCc1cc(-c2ccccc2)cs1)C(=O)O.
What is the InChIKey of 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid?
The InChIKey is PNPFHIHKMRFDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10(14(16)17)15-8-13-7-12(9-18-13)11-5-3-2-4-6-11/h2-7,9-10,15H,8H2,1H3,(H,16,17).
What are the key properties of 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid?
2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid has a molecular weight of 261.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 54960058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).