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

C11H15NO4S — CID 55025442

IUPAC5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid
SMILESCCOCCC(=O)Nc1cc(C)c(C(=O)O)s1
InChIInChI=1S/C11H15NO4S/c1-3-16-5-4-8(13)12-9-6-7(2)10(17-9)11(14)15/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyNBWPPHLNOVPMFD-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.12
Rot. Bonds6

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

5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid (PubChem CID 55025442) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid
PubChem CID55025442
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid
SMILESCCOCCC(=O)Nc1cc(C)c(C(=O)O)s1
InChIInChI=1S/C11H15NO4S/c1-3-16-5-4-8(13)12-9-6-7(2)10(17-9)11(14)15/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyNBWPPHLNOVPMFD-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid
CID 62686419
3-methyl-5-(3-phenoxypropanoylamino)thiophene-2-carboxylic acid
CID 29047411
3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid
CID 43125189
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid
CID 63614331
5-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 29045288
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2-carboxylic acid
CID 43356581
5-[[2-(4-bromophenyl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 29031196
5-[(2-cyclohexylacetyl)amino]-3-methylthiophene-2-carboxylic acid
CID 43209838
5-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43318106

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid (CID 55025442) is 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid is CCOCCC(=O)Nc1cc(C)c(C(=O)O)s1.
What is the InChIKey of 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid?
The InChIKey is NBWPPHLNOVPMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-16-5-4-8(13)12-9-6-7(2)10(17-9)11(14)15/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid?
5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 55025442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).