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

C14H15NO2S — CID 6623434

IUPAC5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCc2ccccc2)s1
InChIInChI=1S/C14H15NO2S/c16-14(17)13-7-6-12(18-13)10-15-9-8-11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,16,17)
InChIKeyTXHHKZKAPRVVHN-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.78
Rot. Bonds6

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

5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 6623434) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid
PubChem CID6623434
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCc2ccccc2)s1
InChIInChI=1S/C14H15NO2S/c16-14(17)13-7-6-12(18-13)10-15-9-8-11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,16,17)
InChIKeyTXHHKZKAPRVVHN-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid (CID 6623434) is 5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNCCc2ccccc2)s1.
What is the InChIKey of 5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is TXHHKZKAPRVVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-14(17)13-7-6-12(18-13)10-15-9-8-11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,16,17).
What are the key properties of 5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid?
5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenylethylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 6623434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).