[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate

C20H22O3S — CID 7550215

IUPAC[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccsc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22O3S/c1-14(23-18(21)10-5-15-11-12-24-13-15)19(22)16-6-8-17(9-7-16)20(2,3)4/h5-14H,1-4H3/b10-5+/t14-/m1/s1
InChIKeyKTIBUMZNLVTPJP-AZWQULSGSA-N
MW342.46 g/mol
LogP4.87
Rot. Bonds5

About [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate

[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7550215) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7550215
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccsc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22O3S/c1-14(23-18(21)10-5-15-11-12-24-13-15)19(22)16-6-8-17(9-7-16)20(2,3)4/h5-14H,1-4H3/b10-5+/t14-/m1/s1
InChIKeyKTIBUMZNLVTPJP-AZWQULSGSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540884
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874227
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355525
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793984
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875194
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3460107
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550102
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568189
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976115

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7550215) is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccsc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is KTIBUMZNLVTPJP-AZWQULSGSA-N. The full InChI is InChI=1S/C20H22O3S/c1-14(23-18(21)10-5-15-11-12-24-13-15)19(22)16-6-8-17(9-7-16)20(2,3)4/h5-14H,1-4H3/b10-5+/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 342.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7550215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).