2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid

C21H20N2O3S — CID 28866266

IUPAC2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
SMILESCCN(CC(=O)Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-2-23(16-11-7-4-8-12-16)13-18(24)22-20-19(21(25)26)17(14-27-20)15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyWUCAGWJGCSLALG-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.58
Rot. Bonds7

About 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid

2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid (PubChem CID 28866266) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
PubChem CID28866266
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
SMILESCCN(CC(=O)Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-2-23(16-11-7-4-8-12-16)13-18(24)22-20-19(21(25)26)17(14-27-20)15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyWUCAGWJGCSLALG-UHFFFAOYSA-N
XLogP4.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197466
4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
CID 28859727
4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 143954326
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 28859679
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid
CID 28859964
ethyl 2-[[2-(N-ethylanilino)acetyl]amino]thiophene-3-carboxylate
CID 60512305
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22194358
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid (CID 28866266) is 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid is CCN(CC(=O)Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid?
The InChIKey is WUCAGWJGCSLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-2-23(16-11-7-4-8-12-16)13-18(24)22-20-19(21(25)26)17(14-27-20)15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid?
2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 28866266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).