5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid

C11H15NO3S2 — CID 115730420

IUPAC5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
SMILESCSCCC(C)NC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C11H15NO3S2/c1-7(5-6-16-2)12-10(13)8-3-4-9(17-8)11(14)15/h3-4,7H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVTSWLBKZPJHTIY-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.32
Rot. Bonds6

About 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid

5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid (PubChem CID 115730420) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
PubChem CID115730420
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
SMILESCSCCC(C)NC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C11H15NO3S2/c1-7(5-6-16-2)12-10(13)8-3-4-9(17-8)11(14)15/h3-4,7H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVTSWLBKZPJHTIY-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid (CID 115730420) is 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid is CSCCC(C)NC(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
The InChIKey is VTSWLBKZPJHTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-7(5-6-16-2)12-10(13)8-3-4-9(17-8)11(14)15/h3-4,7H,5-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 115730420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).