(2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate

C16H15NO4S — CID 952031

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIInChI=1S/C16H15NO4S/c1-2-15(19)17-12-7-5-11(6-8-12)16(20)21-10-13(18)14-4-3-9-22-14/h3-9H,2,10H2,1H3,(H,17,19)
InChIKeyHSMXPDXZLZMPPV-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.14
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate

(2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate (PubChem CID 952031) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate
PubChem CID952031
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIInChI=1S/C16H15NO4S/c1-2-15(19)17-12-7-5-11(6-8-12)16(20)21-10-13(18)14-4-3-9-22-14/h3-9H,2,10H2,1H3,(H,17,19)
InChIKeyHSMXPDXZLZMPPV-UHFFFAOYSA-N
XLogP3.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate (CID 952031) is (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate is CCC(=O)Nc1ccc(C(=O)OCC(=O)c2cccs2)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate?
The InChIKey is HSMXPDXZLZMPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-2-15(19)17-12-7-5-11(6-8-12)16(20)21-10-13(18)14-4-3-9-22-14/h3-9H,2,10H2,1H3,(H,17,19).
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate has a molecular weight of 317.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-(propanoylamino)benzoate is sourced from PubChem (CID 952031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).