[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C23H21NO4S — CID 8650925

IUPAC[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccs1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21NO4S/c1-17(28-22(25)14-13-21-8-5-15-29-21)23(26)24-19-9-11-20(12-10-19)27-16-18-6-3-2-4-7-18/h2-15,17H,16H2,1H3,(H,24,26)/b14-13+/t17-/m1/s1
InChIKeyXDFRULHTKORLTP-TUQDCPSNSA-N
MW407.49 g/mol
LogP4.91
Rot. Bonds8

About [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8650925) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8650925
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccs1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21NO4S/c1-17(28-22(25)14-13-21-8-5-15-29-21)23(26)24-19-9-11-20(12-10-19)27-16-18-6-3-2-4-7-18/h2-15,17H,16H2,1H3,(H,24,26)/b14-13+/t17-/m1/s1
InChIKeyXDFRULHTKORLTP-TUQDCPSNSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550145
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485480
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767300
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648280
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648465
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate
CID 7227844
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 46788413
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8650925) is [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccs1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is XDFRULHTKORLTP-TUQDCPSNSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-17(28-22(25)14-13-21-8-5-15-29-21)23(26)24-19-9-11-20(12-10-19)27-16-18-6-3-2-4-7-18/h2-15,17H,16H2,1H3,(H,24,26)/b14-13+/t17-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 407.49 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8650925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).