3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid

C17H17NO4S — CID 100650340

IUPAC3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C17H17NO4S/c1-2-18(10-9-15(19)20)17(22)13-7-4-3-6-12(13)16(21)14-8-5-11-23-14/h3-8,11H,2,9-10H2,1H3,(H,19,20)
InChIKeyYGWXUVFGAXEDHU-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.92
Rot. Bonds7

About 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid

3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid (PubChem CID 100650340) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
PubChem CID100650340
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C17H17NO4S/c1-2-18(10-9-15(19)20)17(22)13-7-4-3-6-12(13)16(21)14-8-5-11-23-14/h3-8,11H,2,9-10H2,1H3,(H,19,20)
InChIKeyYGWXUVFGAXEDHU-UHFFFAOYSA-N
XLogP2.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid
CID 119033249
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(thiophene-2-carbonyl)benzamide
CID 111596646
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(thiophene-2-carbonyl)benzamide
CID 51190159
3-[2-hydroxyethyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324429
N,N-diethylthiophene-2-carboxamide
CID 962897
3-[ethyl(thiophen-2-ylmethylcarbamoyl)amino]propanoic acid
CID 61196356
(2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
CID 100641723
CID 69259223
CID 69259223
N-benzyl-2-(thiophene-2-carbonyl)benzamide
CID 11960719
3-[prop-2-enyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324441
N-[2-(ethylamino)ethyl]-2-(thiophene-2-carbonyl)benzamide;hydrochloride
CID 119508490
N-ethyl-N-hexadecylthiophene-2-carboxamide
CID 91704886

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid (CID 100650340) is 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccccc1C(=O)c1cccs1.
What is the InChIKey of 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid?
The InChIKey is YGWXUVFGAXEDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-2-18(10-9-15(19)20)17(22)13-7-4-3-6-12(13)16(21)14-8-5-11-23-14/h3-8,11H,2,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid?
3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 100650340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).