3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid

C11H15NO4S — CID 79620176

IUPAC3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid
SMILESCc1sc(C(=O)OCC(C)(C)C(=O)O)cc1N
InChIInChI=1S/C11H15NO4S/c1-6-7(12)4-8(17-6)9(13)16-5-11(2,3)10(14)15/h4H,5,12H2,1-3H3,(H,14,15)
InChIKeyOTUGZRGNVSEPFS-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.91
Rot. Bonds4

About 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid

3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid (PubChem CID 79620176) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid
PubChem CID79620176
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid
SMILESCc1sc(C(=O)OCC(C)(C)C(=O)O)cc1N
InChIInChI=1S/C11H15NO4S/c1-6-7(12)4-8(17-6)9(13)16-5-11(2,3)10(14)15/h4H,5,12H2,1-3H3,(H,14,15)
InChIKeyOTUGZRGNVSEPFS-UHFFFAOYSA-N
XLogP1.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid (CID 79620176) is 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid is Cc1sc(C(=O)OCC(C)(C)C(=O)O)cc1N.
What is the InChIKey of 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid?
The InChIKey is OTUGZRGNVSEPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-6-7(12)4-8(17-6)9(13)16-5-11(2,3)10(14)15/h4H,5,12H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid?
3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79620176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).