5-(hexadecylamino)thiophene-2-carboxylic acid

C21H37NO2S — CID 20503559

IUPAC5-(hexadecylamino)thiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)s1
InChIInChI=1S/C21H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-20-17-16-19(25-20)21(23)24/h16-17,22H,2-15,18H2,1H3,(H,23,24)
InChIKeyBGFPGYWMHXMZHD-UHFFFAOYSA-N
MW367.60 g/mol
LogP7.34
Rot. Bonds17

About 5-(hexadecylamino)thiophene-2-carboxylic acid

5-(hexadecylamino)thiophene-2-carboxylic acid (PubChem CID 20503559) has the molecular formula C21H37NO2S and a molecular weight of 367.60 g/mol. Its IUPAC name is 5-(hexadecylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(hexadecylamino)thiophene-2-carboxylic acid
PubChem CID20503559
Molecular FormulaC21H37NO2S
Molecular Weight367.60 g/mol
Exact Mass367.25
IUPAC Name5-(hexadecylamino)thiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)s1
InChIInChI=1S/C21H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-20-17-16-19(25-20)21(23)24/h16-17,22H,2-15,18H2,1H3,(H,23,24)
InChIKeyBGFPGYWMHXMZHD-UHFFFAOYSA-N
XLogP7.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.60
LogP ≤ 57.34
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-(hexadecylamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(hexadecylamino)thiophene-2-carboxylic acid (CID 20503559) is 5-(hexadecylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(hexadecylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(hexadecylamino)thiophene-2-carboxylic acid is CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)s1.
What is the InChIKey of 5-(hexadecylamino)thiophene-2-carboxylic acid?
The InChIKey is BGFPGYWMHXMZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-20-17-16-19(25-20)21(23)24/h16-17,22H,2-15,18H2,1H3,(H,23,24).
What are the key properties of 5-(hexadecylamino)thiophene-2-carboxylic acid?
5-(hexadecylamino)thiophene-2-carboxylic acid has a molecular weight of 367.60 g/mol, XLogP of 7.34, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexadecylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 20503559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).