[(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate

C24H24O3S — CID 7122425

IUPAC[(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate
SMILESCCCC[C@H](OC(=O)Cc1cccs1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H24O3S/c1-2-3-11-22(27-23(25)17-21-10-7-16-28-21)24(26)20-14-12-19(13-15-20)18-8-5-4-6-9-18/h4-10,12-16,22H,2-3,11,17H2,1H3/t22-/m0/s1
InChIKeyTUWOGNUXDOWESH-QFIPXVFZSA-N
MW392.52 g/mol
LogP5.94
Rot. Bonds9

About [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate

[(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate (PubChem CID 7122425) has the molecular formula C24H24O3S and a molecular weight of 392.52 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate
PubChem CID7122425
Molecular FormulaC24H24O3S
Molecular Weight392.52 g/mol
Exact Mass392.14
IUPAC Name[(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate
SMILESCCCC[C@H](OC(=O)Cc1cccs1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H24O3S/c1-2-3-11-22(27-23(25)17-21-10-7-16-28-21)24(26)20-14-12-19(13-15-20)18-8-5-4-6-9-18/h4-10,12-16,22H,2-3,11,17H2,1H3/t22-/m0/s1
InChIKeyTUWOGNUXDOWESH-QFIPXVFZSA-N
XLogP5.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate
CID 175494828
decyl 2-thiophen-2-ylacetate
CID 566129
6-ethyloctan-3-yl 2-thiophen-2-ylacetate
CID 566215
ethyl 2-(thionin-2-yl)acetate
CID 174897632
N-[(E)-1-(4-phenylphenyl)ethylideneamino]-2-thiophen-2-ylacetamide
CID 7462993
(2-hydroxyphenyl) 2-thiophen-2-ylacetate
CID 91700994
3-methoxy-1-thiophen-2-ylhexan-2-one
CID 116708019
2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
2-(2-aminophenoxy)-1-(4-phenylphenyl)pentan-1-one
CID 46307352
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylacetate
CID 7799353
N-(2-ethylhexyl)-2-thiophen-2-ylacetamide
CID 2916095

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate?
The IUPAC name of [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate (CID 7122425) is [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate?
The canonical SMILES for [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate is CCCC[C@H](OC(=O)Cc1cccs1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate?
The InChIKey is TUWOGNUXDOWESH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24O3S/c1-2-3-11-22(27-23(25)17-21-10-7-16-28-21)24(26)20-14-12-19(13-15-20)18-8-5-4-6-9-18/h4-10,12-16,22H,2-3,11,17H2,1H3/t22-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate?
[(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate has a molecular weight of 392.52 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 7122425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).