[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate

C22H20FNO3S — CID 7651302

IUPAC[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1C
InChIInChI=1S/C22H20FNO3S/c1-3-18-14(2)13-19(28-18)22(26)27-20(15-7-5-4-6-8-15)21(25)24-17-11-9-16(23)10-12-17/h4-13,20H,3H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyJKWUKIZVYSFYGK-FQEVSTJZSA-N
MW397.47 g/mol
LogP5.29
Rot. Bonds6

About [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate

[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 7651302) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID7651302
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1C
InChIInChI=1S/C22H20FNO3S/c1-3-18-14(2)13-19(28-18)22(26)27-20(15-7-5-4-6-8-15)21(25)24-17-11-9-16(23)10-12-17/h4-13,20H,3H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyJKWUKIZVYSFYGK-FQEVSTJZSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651207
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972757
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7504677
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide
CID 98450182
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646842
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518158
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methylfuran-3-carboxylate
CID 7663789
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517612

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 7651302) is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1C.
What is the InChIKey of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is JKWUKIZVYSFYGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-3-18-14(2)13-19(28-18)22(26)27-20(15-7-5-4-6-8-15)21(25)24-17-11-9-16(23)10-12-17/h4-13,20H,3H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 7651302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).