2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid

C12H17NO4S — CID 63614331

IUPAC2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid
SMILESCCOCCC(=O)Nc1sc(CC)cc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-3-8-7-9(12(15)16)11(18-8)13-10(14)5-6-17-4-2/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAXENFFWBTAMYLT-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.37
Rot. Bonds7

About 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid

2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid (PubChem CID 63614331) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid
PubChem CID63614331
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid
SMILESCCOCCC(=O)Nc1sc(CC)cc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-3-8-7-9(12(15)16)11(18-8)13-10(14)5-6-17-4-2/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAXENFFWBTAMYLT-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-5-ethylthiophene-3-carboxylic acid
CID 21230639
2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid
CID 63615629
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid
CID 63614494
5-ethyl-2-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]thiophene-3-carboxylic acid
CID 28865516
5-ethyl-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 28858997
5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid
CID 55025442
5-ethyl-2-(1H-pyrazole-4-carbonylamino)thiophene-3-carboxylic acid
CID 63614496
2-[[2-(4-chlorophenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 28858939
ethyl 5-ethyl-2-[3-(ethylamino)propanoylamino]thiophene-3-carboxylate
CID 62834986
5-ethyl-2-[(3-ethylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63615151
5-ethyl-2-(thiophene-3-carbonylamino)thiophene-3-carboxylic acid
CID 63616182
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
CID 107907877

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid (CID 63614331) is 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid is CCOCCC(=O)Nc1sc(CC)cc1C(=O)O.
What is the InChIKey of 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid?
The InChIKey is AXENFFWBTAMYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-8-7-9(12(15)16)11(18-8)13-10(14)5-6-17-4-2/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid?
2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63614331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).