2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid

C21H19NO4S — CID 28860630

IUPAC2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
SMILESCc1cccc(C)c1OCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C21H19NO4S/c1-13-7-6-8-14(2)19(13)26-12-18(23)22-20-16(21(24)25)11-17(27-20)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyVNMXZYCMQFEQQF-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.75
Rot. Bonds6

About 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid

2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid (PubChem CID 28860630) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
PubChem CID28860630
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
SMILESCc1cccc(C)c1OCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C21H19NO4S/c1-13-7-6-8-14(2)19(13)26-12-18(23)22-20-16(21(24)25)11-17(27-20)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyVNMXZYCMQFEQQF-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_G(2)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860626
2-[[2-(2-methoxyphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860628
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 43171497
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 28858761
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]benzoic acid
CID 5046071
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
2-[[2-(2-fluorophenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 63174643
5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
CID 68769318
2-(2,6-dimethylphenoxy)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide
CID 26071737
2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid
CID 28860572
3-methyl-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 60910796

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid (CID 28860630) is 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid is Cc1cccc(C)c1OCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid?
The InChIKey is VNMXZYCMQFEQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13-7-6-8-14(2)19(13)26-12-18(23)22-20-16(21(24)25)11-17(27-20)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid?
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-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-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 28860630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).