[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate

C23H21NO3S — CID 16525871

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)/C=C/c2cccs2)c2ccccc2)c1
InChIInChI=1S/C23H21NO3S/c1-16-13-17(2)15-19(14-16)24-23(26)22(18-7-4-3-5-8-18)27-21(25)11-10-20-9-6-12-28-20/h3-15,22H,1-2H3,(H,24,26)/b11-10+
InChIKeyNZRUEMXTTWUPBP-ZHACJKMWSA-N
MW391.49 g/mol
LogP5.30
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 16525871) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID16525871
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)/C=C/c2cccs2)c2ccccc2)c1
InChIInChI=1S/C23H21NO3S/c1-16-13-17(2)15-19(14-16)24-23(26)22(18-7-4-3-5-8-18)27-21(25)11-10-20-9-6-12-28-20/h3-15,22H,1-2H3,(H,24,26)/b11-10+
InChIKeyNZRUEMXTTWUPBP-ZHACJKMWSA-N
XLogP5.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648465
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2436264
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 3925600
N-(3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 922899
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648280
[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46794103
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8506572
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8506578
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 2340275
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650925

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 16525871) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate is Cc1cc(C)cc(NC(=O)C(OC(=O)/C=C/c2cccs2)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is NZRUEMXTTWUPBP-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-16-13-17(2)15-19(14-16)24-23(26)22(18-7-4-3-5-8-18)27-21(25)11-10-20-9-6-12-28-20/h3-15,22H,1-2H3,(H,24,26)/b11-10+.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 391.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 16525871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).