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

C16H17NO4S — CID 28858761

IUPAC2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)COc2cccc(C)c2C)s1
InChIInChI=1S/C16H17NO4S/c1-9-5-4-6-13(11(9)3)21-8-14(18)17-15-12(16(19)20)7-10(2)22-15/h4-7H,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVBNGRKZYKZXQOY-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.39
Rot. Bonds5

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

2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid (PubChem CID 28858761) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
PubChem CID28858761
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)COc2cccc(C)c2C)s1
InChIInChI=1S/C16H17NO4S/c1-9-5-4-6-13(11(9)3)21-8-14(18)17-15-12(16(19)20)7-10(2)22-15/h4-7H,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVBNGRKZYKZXQOY-UHFFFAOYSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-fluorophenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 63174643
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28675965
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860630
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid
CID 28675962
2-[[2-(2-methoxyphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860628
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 720618
4-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 19172685
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 28859679
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357623
2-(2,3-dimethylphenoxy)-N-(5-methyl-2-pyridinyl)acetamide
CID 35022382
2-(2,3-dimethylphenoxy)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18164294
2-(2,3-dimethylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 720593

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid (CID 28858761) is 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(NC(=O)COc2cccc(C)c2C)s1.
What is the InChIKey of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid?
The InChIKey is VBNGRKZYKZXQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-9-5-4-6-13(11(9)3)21-8-14(18)17-15-12(16(19)20)7-10(2)22-15/h4-7H,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid?
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 3.39, 5 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]-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 28858761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).