[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

C22H19ClO4S — CID 7701952

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)CSc2cccc3cccc(Cl)c23)cc1
InChIInChI=1S/C22H19ClO4S/c1-14(22(25)16-9-11-17(26-2)12-10-16)27-20(24)13-28-19-8-4-6-15-5-3-7-18(23)21(15)19/h3-12,14H,13H2,1-2H3/t14-/m0/s1
InChIKeyQQFSGLDTZMKTGL-AWEZNQCLSA-N
MW414.91 g/mol
LogP5.41
Rot. Bonds7

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (PubChem CID 7701952) has the molecular formula C22H19ClO4S and a molecular weight of 414.91 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
PubChem CID7701952
Molecular FormulaC22H19ClO4S
Molecular Weight414.91 g/mol
Exact Mass414.07
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)CSc2cccc3cccc(Cl)c23)cc1
InChIInChI=1S/C22H19ClO4S/c1-14(22(25)16-9-11-17(26-2)12-10-16)27-20(24)13-28-19-8-4-6-15-5-3-7-18(23)21(15)19/h3-12,14H,13H2,1-2H3/t14-/m0/s1
InChIKeyQQFSGLDTZMKTGL-AWEZNQCLSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 9417530
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7701909
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 23740202
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 46688247
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 35563802
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
2-(8-chloronaphthalen-1-yl)sulfanyl-N,N-dimethylacetamide
CID 78784198
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 51144283
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 4065981
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821392
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735994
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312601

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (CID 7701952) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is COc1ccc(C(=O)[C@H](C)OC(=O)CSc2cccc3cccc(Cl)c23)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The InChIKey is QQFSGLDTZMKTGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClO4S/c1-14(22(25)16-9-11-17(26-2)12-10-16)27-20(24)13-28-19-8-4-6-15-5-3-7-18(23)21(15)19/h3-12,14H,13H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate has a molecular weight of 414.91 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is sourced from PubChem (CID 7701952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).