[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate

C20H22O3S — CID 23735027

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H22O3S/c21-19(13-23-20(22)12-15-10-11-24-14-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-11,14,16H,1-5,12-13H2
InChIKeyMSPMTIVBVORLQH-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.76
Rot. Bonds6

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 23735027) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID23735027
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H22O3S/c21-19(13-23-20(22)12-15-10-11-24-14-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-11,14,16H,1-5,12-13H2
InChIKeyMSPMTIVBVORLQH-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2591089
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 23931842
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
CID 126010381
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197417
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006535
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006536
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23855632
4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6066141
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350831
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 23735027) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(Cc1ccsc1)OCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is MSPMTIVBVORLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c21-19(13-23-20(22)12-15-10-11-24-14-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-11,14,16H,1-5,12-13H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 342.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 23735027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).