2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid

C13H19NO3S — CID 805261

IUPAC2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid
SMILESCC(C)Cc1csc(NC(=O)C(C)C)c1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-7(2)5-9-6-18-12(10(9)13(16)17)14-11(15)8(3)4/h6-8H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyJXMNXSRJLQVWCC-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.24
Rot. Bonds5

About 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid

2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid (PubChem CID 805261) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid
PubChem CID805261
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid
SMILESCC(C)Cc1csc(NC(=O)C(C)C)c1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-7(2)5-9-6-18-12(10(9)13(16)17)14-11(15)8(3)4/h6-8H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyJXMNXSRJLQVWCC-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid (CID 805261) is 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid is CC(C)Cc1csc(NC(=O)C(C)C)c1C(=O)O.
What is the InChIKey of 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid?
The InChIKey is JXMNXSRJLQVWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-7(2)5-9-6-18-12(10(9)13(16)17)14-11(15)8(3)4/h6-8H,5H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid?
2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-4-(2-methylpropyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 805261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).