[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate

C23H23NO3S — CID 7175247

IUPAC[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)CSc2cc(C)c3ccccc3n2)cc1
InChIInChI=1S/C23H23NO3S/c1-4-17-9-11-18(12-10-17)23(26)16(3)27-22(25)14-28-21-13-15(2)19-7-5-6-8-20(19)24-21/h5-13,16H,4,14H2,1-3H3/t16-/m0/s1
InChIKeyIIHYJPACWGQXEU-INIZCTEOSA-N
MW393.51 g/mol
LogP5.01
Rot. Bonds7

About [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate (PubChem CID 7175247) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate
PubChem CID7175247
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)CSc2cc(C)c3ccccc3n2)cc1
InChIInChI=1S/C23H23NO3S/c1-4-17-9-11-18(12-10-17)23(26)16(3)27-22(25)14-28-21-13-15(2)19-7-5-6-8-20(19)24-21/h5-13,16H,4,14H2,1-3H3/t16-/m0/s1
InChIKeyIIHYJPACWGQXEU-INIZCTEOSA-N
XLogP5.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate with MolForge

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Related Compounds

methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
CID 4543518
4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
CID 4791146
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7889553
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786565
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794132
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783196
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18199378
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175294
2-(4-methylquinolin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2488351
2-(4-methylquinolin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4683672
N-benzhydryl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4034341

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate (CID 7175247) is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate is CCc1ccc(C(=O)[C@H](C)OC(=O)CSc2cc(C)c3ccccc3n2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The InChIKey is IIHYJPACWGQXEU-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-4-17-9-11-18(12-10-17)23(26)16(3)27-22(25)14-28-21-13-15(2)19-7-5-6-8-20(19)24-21/h5-13,16H,4,14H2,1-3H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate has a molecular weight of 393.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-methylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 7175247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).