3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid

C14H15NO2S — CID 84756409

IUPAC3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid
SMILESCCNCc1ccc(-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C14H15NO2S/c1-2-15-9-12-6-7-13(18-12)10-4-3-5-11(8-10)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17)
InChIKeyZCZVNXYYZSFHHK-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.22
Rot. Bonds5

About 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid

3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid (PubChem CID 84756409) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid
PubChem CID84756409
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid
SMILESCCNCc1ccc(-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C14H15NO2S/c1-2-15-9-12-6-7-13(18-12)10-4-3-5-11(8-10)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17)
InChIKeyZCZVNXYYZSFHHK-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(3-methylphenyl)thiophen-2-yl]methyl]ethanamine
CID 43287254
N-[[5-(3-propan-2-ylphenyl)thiophen-2-yl]methyl]ethanamine
CID 43287164
N-ethyl-2-[(5-phenylthiophen-2-yl)methylamino]acetamide
CID 43223958
3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 110631430
N-[[5-(3,5-dimethylphenyl)thiophen-2-yl]methyl]ethanamine
CID 43287284
N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethanamine
CID 43214098
2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122129148
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
N-[[5-(4-propan-2-ylphenyl)thiophen-2-yl]methyl]ethanamine
CID 43287239
N-[[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]methyl]ethanamine
CID 55119271
4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126863
N-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287183

Frequently Asked Questions

What is the IUPAC name of 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid (CID 84756409) is 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid is CCNCc1ccc(-c2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid?
The InChIKey is ZCZVNXYYZSFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-2-15-9-12-6-7-13(18-12)10-4-3-5-11(8-10)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17).
What are the key properties of 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid?
3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 84756409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).