[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate

C25H24N2O3S — CID 4648149

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
SMILESCC(NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C25H24N2O3S/c1-18(19-9-3-2-4-10-19)26-24(28)17-30-25(29)15-16-27-20-11-5-7-13-22(20)31-23-14-8-6-12-21(23)27/h2-14,18H,15-17H2,1H3,(H,26,28)
InChIKeyQCAFDAUYEFXQLV-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.10
Rot. Bonds7

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate (PubChem CID 4648149) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
PubChem CID4648149
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
SMILESCC(NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C25H24N2O3S/c1-18(19-9-3-2-4-10-19)26-24(28)17-30-25(29)15-16-27-20-11-5-7-13-22(20)31-23-14-8-6-12-21(23)27/h2-14,18H,15-17H2,1H3,(H,26,28)
InChIKeyQCAFDAUYEFXQLV-UHFFFAOYSA-N
XLogP5.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2368197
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 5185612
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2111863
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 29169336
[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2357448
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945639
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-phenoxypropanoate
CID 9139913
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2364494

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate (CID 4648149) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate is CC(NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is QCAFDAUYEFXQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-18(19-9-3-2-4-10-19)26-24(28)17-30-25(29)15-16-27-20-11-5-7-13-22(20)31-23-14-8-6-12-21(23)27/h2-14,18H,15-17H2,1H3,(H,26,28).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 432.55 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 4648149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).