[(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate

C23H20FNO2S — CID 2524191

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate
SMILESC[C@@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C23H20FNO2S/c1-16(17-10-12-18(24)13-11-17)27-23(26)14-15-25-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)25/h2-13,16H,14-15H2,1H3/t16-/m1/s1
InChIKeyHPXWSKVOWWLERA-MRXNPFEDSA-N
MW393.48 g/mol
LogP6.12
Rot. Bonds5

About [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate

[(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate (PubChem CID 2524191) has the molecular formula C23H20FNO2S and a molecular weight of 393.48 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate
PubChem CID2524191
Molecular FormulaC23H20FNO2S
Molecular Weight393.48 g/mol
Exact Mass393.12
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate
SMILESC[C@@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C23H20FNO2S/c1-16(17-10-12-18(24)13-11-17)27-23(26)14-15-25-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)25/h2-13,16H,14-15H2,1H3/t16-/m1/s1
InChIKeyHPXWSKVOWWLERA-MRXNPFEDSA-N
XLogP6.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate
CID 4969584
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 42970448
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4845373
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4843139
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2368197
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 4648149
[(1R)-1-(4-fluorophenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763359
[(1R)-1-(4-fluorophenyl)ethyl] hexanoate
CID 132573494
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
1-(4-fluorophenyl)ethyl 5-amino-4-oxopentanoate
CID 174434661

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate (CID 2524191) is [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate is C[C@@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is HPXWSKVOWWLERA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20FNO2S/c1-16(17-10-12-18(24)13-11-17)27-23(26)14-15-25-19-6-2-4-8-21(19)28-22-9-5-3-7-20(22)25/h2-13,16H,14-15H2,1H3/t16-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate?
[(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 393.48 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2524191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).