5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid

C12H17NO3S — CID 16783875

IUPAC5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-7-5-9(17-10(7)11(15)16)13-8(14)6-12(2,3)4/h5H,6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBRMPWNTZVVJNJR-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.13
Rot. Bonds3

About 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid

5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid (PubChem CID 16783875) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid
PubChem CID16783875
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-7-5-9(17-10(7)11(15)16)13-8(14)6-12(2,3)4/h5H,6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBRMPWNTZVVJNJR-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid (CID 16783875) is 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid is Cc1cc(NC(=O)CC(C)(C)C)sc1C(=O)O.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid?
The InChIKey is BRMPWNTZVVJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-7-5-9(17-10(7)11(15)16)13-8(14)6-12(2,3)4/h5H,6H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid?
5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 16783875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).