methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate

C23H17NO4S — CID 139187105

IUPACmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
SMILESCOC(=O)[C@](Sc1ccccc1)(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H17NO4S/c1-28-22(27)23(16-10-4-2-5-11-16,29-17-12-6-3-7-13-17)24-20(25)18-14-8-9-15-19(18)21(24)26/h2-15H,1H3/t23-/m1/s1
InChIKeyZQNDNAWFEPPNFN-HSZRJFAPSA-N
MW403.46 g/mol
LogP4.10
Rot. Bonds5

About methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate

methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 139187105) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
PubChem CID139187105
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Namemethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
SMILESCOC(=O)[C@](Sc1ccccc1)(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H17NO4S/c1-28-22(27)23(16-10-4-2-5-11-16,29-17-12-6-3-7-13-17)24-20(25)18-14-8-9-15-19(18)21(24)26/h2-15H,1H3/t23-/m1/s1
InChIKeyZQNDNAWFEPPNFN-HSZRJFAPSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
CID 10381776
ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
CID 135054237
Methyl 1-(4-fluoro-3-(phenylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522414
Methyl 1-(4-fluoro-3-(p-tolylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522415
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate
CID 150495672
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoate
CID 151311587
2-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)-4-methylthiobutyric acid, 2-biphenyl-4-yl-2-oxoethyl ester
CID 602500
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 10870150
Methyl (rs)-2-(1,3-dioxoisoindolin-2-yl)-2-phenylacetate
CID 15284179
Methyl 2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
CID 132968987
Methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 134972369
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
CID 139192467

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate (CID 139187105) is methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate is COC(=O)[C@](Sc1ccccc1)(c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is ZQNDNAWFEPPNFN-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-28-22(27)23(16-10-4-2-5-11-16,29-17-12-6-3-7-13-17)24-20(25)18-14-8-9-15-19(18)21(24)26/h2-15H,1H3/t23-/m1/s1.
What are the key properties of methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate?
methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 403.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 139187105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).