3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid

C12H15NO2S — CID 2740122

IUPAC3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid
SMILESC#CC(CC)(CC)Nc1ccsc1C(=O)O
InChIInChI=1S/C12H15NO2S/c1-4-12(5-2,6-3)13-9-7-8-16-10(9)11(14)15/h1,7-8,13H,5-6H2,2-3H3,(H,14,15)
InChIKeyIJNZNXQLANOYJT-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.05
Rot. Bonds5

About 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid

3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid (PubChem CID 2740122) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid
PubChem CID2740122
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid
SMILESC#CC(CC)(CC)Nc1ccsc1C(=O)O
InChIInChI=1S/C12H15NO2S/c1-4-12(5-2,6-3)13-9-7-8-16-10(9)11(14)15/h1,7-8,13H,5-6H2,2-3H3,(H,14,15)
InChIKeyIJNZNXQLANOYJT-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid (CID 2740122) is 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid is C#CC(CC)(CC)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid?
The InChIKey is IJNZNXQLANOYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-4-12(5-2,6-3)13-9-7-8-16-10(9)11(14)15/h1,7-8,13H,5-6H2,2-3H3,(H,14,15).
What are the key properties of 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid?
3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid has a molecular weight of 237.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 2740122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).