5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid

C14H15NO2S — CID 6623397

IUPAC5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)s1)c1ccccc1
InChIInChI=1S/C14H15NO2S/c1-10(11-5-3-2-4-6-11)15-9-12-7-8-13(18-12)14(16)17/h2-8,10,15H,9H2,1H3,(H,16,17)
InChIKeyQDBJYRPJLLXZSN-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.30
Rot. Bonds5

About 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid

5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 6623397) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid
PubChem CID6623397
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)s1)c1ccccc1
InChIInChI=1S/C14H15NO2S/c1-10(11-5-3-2-4-6-11)15-9-12-7-8-13(18-12)14(16)17/h2-8,10,15H,9H2,1H3,(H,16,17)
InChIKeyQDBJYRPJLLXZSN-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid (CID 6623397) is 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid is CC(NCc1ccc(C(=O)O)s1)c1ccccc1.
What is the InChIKey of 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is QDBJYRPJLLXZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10(11-5-3-2-4-6-11)15-9-12-7-8-13(18-12)14(16)17/h2-8,10,15H,9H2,1H3,(H,16,17).
What are the key properties of 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid?
5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenylethylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 6623397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).