[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate

C22H18FNO4S — CID 8970628

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1C(=O)c1cccs1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H18FNO4S/c1-14(21(26)24-13-15-8-10-16(23)11-9-15)28-22(27)18-6-3-2-5-17(18)20(25)19-7-4-12-29-19/h2-12,14H,13H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyOQQYUIKMGVMSIR-AWEZNQCLSA-N
MW411.45 g/mol
LogP3.98
Rot. Bonds7

About [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate (PubChem CID 8970628) has the molecular formula C22H18FNO4S and a molecular weight of 411.45 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
PubChem CID8970628
Molecular FormulaC22H18FNO4S
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1C(=O)c1cccs1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H18FNO4S/c1-14(21(26)24-13-15-8-10-16(23)11-9-15)28-22(27)18-6-3-2-5-17(18)20(25)19-7-4-12-29-19/h2-12,14H,13H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyOQQYUIKMGVMSIR-AWEZNQCLSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
CID 8970571
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470122
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959463
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 46624622
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383038
[(1S)-1-(2-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 1470267
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55367076

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate (CID 8970628) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate is C[C@H](OC(=O)c1ccccc1C(=O)c1cccs1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate?
The InChIKey is OQQYUIKMGVMSIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18FNO4S/c1-14(21(26)24-13-15-8-10-16(23)11-9-15)28-22(27)18-6-3-2-5-17(18)20(25)19-7-4-12-29-19/h2-12,14H,13H2,1H3,(H,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 411.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 8970628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).