[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate

C17H18FNO3S — CID 7962685

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
SMILESC[C@H](OC(=O)CCCc1cccs1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c1-12(17(21)19-14-9-7-13(18)8-10-14)22-16(20)6-2-4-15-5-3-11-23-15/h3,5,7-12H,2,4,6H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyCFCRRJYFZLVPIO-LBPRGKRZSA-N
MW335.40 g/mol
LogP3.78
Rot. Bonds7

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate (PubChem CID 7962685) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
PubChem CID7962685
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
SMILESC[C@H](OC(=O)CCCc1cccs1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c1-12(17(21)19-14-9-7-13(18)8-10-14)22-16(20)6-2-4-15-5-3-11-23-15/h3,5,7-12H,2,4,6H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyCFCRRJYFZLVPIO-LBPRGKRZSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962650
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
CID 55359259
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 29353828
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 46623607
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962712
N-[4-(2-methylpropanoylamino)phenyl]-4-thiophen-2-ylbutanamide
CID 26907103
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-4-thiophen-2-ylbutanehydrazide
CID 40611154
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8552348
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 9483969

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate (CID 7962685) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate is C[C@H](OC(=O)CCCc1cccs1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
The InChIKey is CFCRRJYFZLVPIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-12(17(21)19-14-9-7-13(18)8-10-14)22-16(20)6-2-4-15-5-3-11-23-15/h3,5,7-12H,2,4,6H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate has a molecular weight of 335.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7962685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).