2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid

C21H19NO4S — CID 28859679

IUPAC2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
SMILESCc1cccc(OCC(=O)Nc2scc(-c3ccccc3)c2C(=O)O)c1C
InChIInChI=1S/C21H19NO4S/c1-13-7-6-10-17(14(13)2)26-11-18(23)22-20-19(21(24)25)16(12-27-20)15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMAMXNRFFWYYKCV-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.75
Rot. Bonds6

About 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid

2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid (PubChem CID 28859679) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
PubChem CID28859679
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
SMILESCc1cccc(OCC(=O)Nc2scc(-c3ccccc3)c2C(=O)O)c1C
InChIInChI=1S/C21H19NO4S/c1-13-7-6-10-17(14(13)2)26-11-18(23)22-20-19(21(24)25)16(12-27-20)15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMAMXNRFFWYYKCV-UHFFFAOYSA-N
XLogP4.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-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

ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218177
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
2-[[2-(2-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxamide
CID 4135786
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 28858761
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 21166209
4-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 19172685
2-(2,3-dimethylphenoxy)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18164294
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514461
ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 987083
2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 28866266
2-(2,3-dimethylphenoxy)-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)acetamide
CID 53198509

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid (CID 28859679) is 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid is Cc1cccc(OCC(=O)Nc2scc(-c3ccccc3)c2C(=O)O)c1C.
What is the InChIKey of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid?
The InChIKey is MAMXNRFFWYYKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13-7-6-10-17(14(13)2)26-11-18(23)22-20-19(21(24)25)16(12-27-20)15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid?
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 28859679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).