5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid

C13H21NO2S — CID 15915492

IUPAC5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid
SMILESCCN(CC)CCCCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H21NO2S/c1-3-14(4-2)10-6-5-7-11-8-9-12(17-11)13(15)16/h8-9H,3-7,10H2,1-2H3,(H,15,16)
InChIKeySKPLJWFPCDSATN-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.11
Rot. Bonds8

About 5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid

5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid (PubChem CID 15915492) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid
PubChem CID15915492
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid
SMILESCCN(CC)CCCCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H21NO2S/c1-3-14(4-2)10-6-5-7-11-8-9-12(17-11)13(15)16/h8-9H,3-7,10H2,1-2H3,(H,15,16)
InChIKeySKPLJWFPCDSATN-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-[4-(diethylamino)butyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid (CID 15915492) is 5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid is CCN(CC)CCCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid?
The InChIKey is SKPLJWFPCDSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-14(4-2)10-6-5-7-11-8-9-12(17-11)13(15)16/h8-9H,3-7,10H2,1-2H3,(H,15,16).
What are the key properties of 5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid?
5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid has a molecular weight of 255.38 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethylamino)butyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 15915492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).