[(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate

C24H23F3O3S — CID 147421448

IUPAC[(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate
SMILESCC[C@H](OC(=O)[C@@H](OC)c1ccccc1)c1sc(-c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H23F3O3S/c1-4-19(30-23(28)21(29-3)17-8-6-5-7-9-17)22-15(2)14-20(31-22)16-10-12-18(13-11-16)24(25,26)27/h5-14,19,21H,4H2,1-3H3/t19-,21-/m0/s1
InChIKeyDSOBVRZAIXDPEA-FPOVZHCZSA-N
MW448.51 g/mol
LogP7.12
Rot. Bonds7

About [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate

[(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 147421448) has the molecular formula C24H23F3O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate
PubChem CID147421448
Molecular FormulaC24H23F3O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name[(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate
SMILESCC[C@H](OC(=O)[C@@H](OC)c1ccccc1)c1sc(-c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H23F3O3S/c1-4-19(30-23(28)21(29-3)17-8-6-5-7-9-17)22-15(2)14-20(31-22)16-10-12-18(13-11-16)24(25,26)27/h5-14,19,21H,4H2,1-3H3/t19-,21-/m0/s1
InChIKeyDSOBVRZAIXDPEA-FPOVZHCZSA-N
XLogP7.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate with MolForge

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Related Compounds

Methyl 5-[4-(2-fluorophenyl)phenyl]-4-methylthiophene-2-carboxylate
CID 2741197
Ethyl 3-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 86182726
Ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
CID 132606277
[(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139190999
[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139191000
Methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate
CID 162415242
[2-Oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate
CID 2356090
(2-Oxo-1,2-diphenylethyl) 2-thiophen-3-ylacetate
CID 4389459
(2-Oxo-1-phenyl-2-phenylsulfanylethyl) acetate
CID 24972413
Ethyl 2,5-diphenylthiophene-3-carboxylate
CID 12477826
Methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenyl-2-thienyl)propionate
CID 548157
Methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 15946363

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate (CID 147421448) is [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate is CC[C@H](OC(=O)[C@@H](OC)c1ccccc1)c1sc(-c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is DSOBVRZAIXDPEA-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H23F3O3S/c1-4-19(30-23(28)21(29-3)17-8-6-5-7-9-17)22-15(2)14-20(31-22)16-10-12-18(13-11-16)24(25,26)27/h5-14,19,21H,4H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate?
[(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 448.51 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 147421448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).