[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate

C23H21NO4S — CID 8567516

IUPAC[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)/C=C/c1ccsc1)c1ccccc1
InChIInChI=1S/C23H21NO4S/c1-2-27-20-11-7-6-10-19(20)24-23(26)22(18-8-4-3-5-9-18)28-21(25)13-12-17-14-15-29-16-17/h3-16,22H,2H2,1H3,(H,24,26)/b13-12+/t22-/m0/s1
InChIKeyKRLAIHFLPZUJSZ-GNNUASRNSA-N
MW407.49 g/mol
LogP5.08
Rot. Bonds8

About [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate

[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 8567516) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID8567516
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)/C=C/c1ccsc1)c1ccccc1
InChIInChI=1S/C23H21NO4S/c1-2-27-20-11-7-6-10-19(20)24-23(26)22(18-8-4-3-5-9-18)28-21(25)13-12-17-14-15-29-16-17/h3-16,22H,2H2,1H3,(H,24,26)/b13-12+/t22-/m0/s1
InChIKeyKRLAIHFLPZUJSZ-GNNUASRNSA-N
XLogP5.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.08
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

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550178
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976115
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6111697
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550148
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768909
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955945
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568838
methyl 4-[(E)-3-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637365

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 8567516) is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate is CCOc1ccccc1NC(=O)[C@@H](OC(=O)/C=C/c1ccsc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is KRLAIHFLPZUJSZ-GNNUASRNSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-2-27-20-11-7-6-10-19(20)24-23(26)22(18-8-4-3-5-9-18)28-21(25)13-12-17-14-15-29-16-17/h3-16,22H,2H2,1H3,(H,24,26)/b13-12+/t22-/m0/s1.
What are the key properties of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 407.49 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 8567516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).