(2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

C22H18FNO4S — CID 2178738

IUPAC(2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(C[C@@H](Nc1ccc(F)cc1)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H18FNO4S/c23-16-8-10-17(11-9-16)24-18(13-19(25)15-5-2-1-3-6-15)22(27)28-14-20(26)21-7-4-12-29-21/h1-12,18,24H,13-14H2/t18-/m1/s1
InChIKeyFZDXETVJGDDOCJ-GOSISDBHSA-N
MW411.45 g/mol
LogP4.37
Rot. Bonds9

About (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

(2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2178738) has the molecular formula C22H18FNO4S and a molecular weight of 411.45 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
PubChem CID2178738
Molecular FormulaC22H18FNO4S
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(C[C@@H](Nc1ccc(F)cc1)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H18FNO4S/c23-16-8-10-17(11-9-16)24-18(13-19(25)15-5-2-1-3-6-15)22(27)28-14-20(26)21-7-4-12-29-21/h1-12,18,24H,13-14H2/t18-/m1/s1
InChIKeyFZDXETVJGDDOCJ-GOSISDBHSA-N
XLogP4.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (CID 2178738) is (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is O=C(C[C@@H](Nc1ccc(F)cc1)C(=O)OCC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is FZDXETVJGDDOCJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18FNO4S/c23-16-8-10-17(11-9-16)24-18(13-19(25)15-5-2-1-3-6-15)22(27)28-14-20(26)21-7-4-12-29-21/h1-12,18,24H,13-14H2/t18-/m1/s1.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
(2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 411.45 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2178738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).