methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate

C24H19NO5S — CID 132968990

IUPACmethyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1)(c1ccccc1)N1C(=O)c2ccc(OC)cc2C1=O
InChIInChI=1S/C24H19NO5S/c1-29-17-13-14-19-20(15-17)22(27)25(21(19)26)24(23(28)30-2,16-9-5-3-6-10-16)31-18-11-7-4-8-12-18/h3-15H,1-2H3
InChIKeyKZFOJYSPHSASSB-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.11
Rot. Bonds6

About methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate

methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 132968990) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
PubChem CID132968990
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Namemethyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1)(c1ccccc1)N1C(=O)c2ccc(OC)cc2C1=O
InChIInChI=1S/C24H19NO5S/c1-29-17-13-14-19-20(15-17)22(27)25(21(19)26)24(23(28)30-2,16-9-5-3-6-10-16)31-18-11-7-4-8-12-18/h3-15H,1-2H3
InChIKeyKZFOJYSPHSASSB-UHFFFAOYSA-N
XLogP4.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-{4-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-phenylsulfanyl}-butyric acid
CID 44411640
Methyl 2-(1,3-dioxo-5-phenoxyisoindolin-2-yl)acetate
CID 66712533
methyl (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanoate
CID 69738925
Methyl 2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanoate
CID 69738928
Methyl 2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]-2-methylpropanoate
CID 140125873
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)-3-phenylpent-4-enoic acid
CID 162405687
methyl (2S)-3-[(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1-benzothiophen-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 168304077
Methyl 6-methoxy-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522417
Methyl 6-methoxy-3-oxo-1-(3-(m-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522421
Methyl 6-methoxy-3-oxo-1-(3-(o-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522422
N-[alpha-(phenylthio)-p-methoxybenzyl]-phthalimide
CID 20441791
tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate
CID 66651681

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate (CID 132968990) is methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate is COC(=O)C(Sc1ccccc1)(c1ccccc1)N1C(=O)c2ccc(OC)cc2C1=O.
What is the InChIKey of methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is KZFOJYSPHSASSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-29-17-13-14-19-20(15-17)22(27)25(21(19)26)24(23(28)30-2,16-9-5-3-6-10-16)31-18-11-7-4-8-12-18/h3-15H,1-2H3.
What are the key properties of methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate?
methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 433.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 132968990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).