5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid

C16H17NO4S — CID 122110496

IUPAC5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCOC(C(=O)NCc1ccc(C(=O)O)s1)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-2-21-14(11-6-4-3-5-7-11)15(18)17-10-12-8-9-13(22-12)16(19)20/h3-9,14H,2,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyVUGVSFIUMKPHQO-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.84
Rot. Bonds7

About 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110496) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110496
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCOC(C(=O)NCc1ccc(C(=O)O)s1)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-2-21-14(11-6-4-3-5-7-11)15(18)17-10-12-8-9-13(22-12)16(19)20/h3-9,14H,2,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyVUGVSFIUMKPHQO-UHFFFAOYSA-N
XLogP2.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110260
2-ethoxy-N-[2-(ethylamino)ethyl]-2-phenylacetamide
CID 119504919
2-ethoxy-N-[2-(methylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 119500210
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110574
5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110538
5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid
CID 20890240
5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110430
5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110463
5-[[[2-(dimethylamino)-2-(2-methylphenyl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 72854905
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
5-[[[2-(2-ethoxyethoxy)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110493
5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110529

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid (CID 122110496) is 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid is CCOC(C(=O)NCc1ccc(C(=O)O)s1)c1ccccc1.
What is the InChIKey of 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is VUGVSFIUMKPHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-2-21-14(11-6-4-3-5-7-11)15(18)17-10-12-8-9-13(22-12)16(19)20/h3-9,14H,2,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).