methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate

C22H17NO3S — CID 176522413

IUPACmethyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Sc3ccccc3)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C22H17NO3S/c1-26-21(25)22(19-10-6-5-9-18(19)20(24)23-22)15-11-13-17(14-12-15)27-16-7-3-2-4-8-16/h2-14H,1H3,(H,23,24)
InChIKeyWAUKXAQUXTVPAN-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.00
Rot. Bonds4

About methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate

methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate (PubChem CID 176522413) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate
PubChem CID176522413
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Namemethyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Sc3ccccc3)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C22H17NO3S/c1-26-21(25)22(19-10-6-5-9-18(19)20(24)23-22)15-11-13-17(14-12-15)27-16-7-3-2-4-8-16/h2-14H,1H3,(H,23,24)
InChIKeyWAUKXAQUXTVPAN-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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 1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522448
Methyl 1-(2',4'-difluoro-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522456
Methyl 3-oxo-1-phenylisoindoline-1-carboxylate
CID 102598981
Methyl 2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
CID 132968987
methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenyl-2-phenylsulfanylacetate
CID 139187105
Methyl 3-oxo-1-(3-(phenylethynyl)phenyl)isoindoline-1-carboxylate
CID 171365877
Methyl 3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522409
Methyl 3-oxo-1-(3-(p-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522410
Methyl 3-oxo-1-(3-(m-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522411
Methyl 3-oxo-1-(3-(o-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522412

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate (CID 176522413) is methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccc(Sc3ccccc3)cc2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
The InChIKey is WAUKXAQUXTVPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-26-21(25)22(19-10-6-5-9-18(19)20(24)23-22)15-11-13-17(14-12-15)27-16-7-3-2-4-8-16/h2-14H,1H3,(H,23,24).
What are the key properties of methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate?
methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1-(4-phenylsulfanylphenyl)-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).