(2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate

C13H15NO4S — CID 42928992

IUPAC(2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)OC2CCCCC2=O)s1
InChIInChI=1S/C13H15NO4S/c1-8(15)14-12-7-6-11(19-12)13(17)18-10-5-3-2-4-9(10)16/h6-7,10H,2-5H2,1H3,(H,14,15)
InChIKeyOKMAYDYNLLNQAE-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.38
Rot. Bonds3

About (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate

(2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate (PubChem CID 42928992) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate
PubChem CID42928992
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)OC2CCCCC2=O)s1
InChIInChI=1S/C13H15NO4S/c1-8(15)14-12-7-6-11(19-12)13(17)18-10-5-3-2-4-9(10)16/h6-7,10H,2-5H2,1H3,(H,14,15)
InChIKeyOKMAYDYNLLNQAE-UHFFFAOYSA-N
XLogP2.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate?
The IUPAC name of (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate (CID 42928992) is (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate.
What is the SMILES notation for (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate?
The canonical SMILES for (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate is CC(=O)Nc1ccc(C(=O)OC2CCCCC2=O)s1.
What is the InChIKey of (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate?
The InChIKey is OKMAYDYNLLNQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(15)14-12-7-6-11(19-12)13(17)18-10-5-3-2-4-9(10)16/h6-7,10H,2-5H2,1H3,(H,14,15).
What are the key properties of (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate?
(2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 5-acetamidothiophene-2-carboxylate is sourced from PubChem (CID 42928992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).