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

C22H16FNO3S — CID 176522414

IUPACmethyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(Sc3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H16FNO3S/c1-27-21(26)22(17-10-6-5-9-16(17)20(25)24-22)14-11-12-18(23)19(13-14)28-15-7-3-2-4-8-15/h2-13H,1H3,(H,24,25)
InChIKeyGZGPIZBDKZVJQQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.14
Rot. Bonds4

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

methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522414) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522414
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Namemethyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(Sc3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H16FNO3S/c1-27-21(26)22(17-10-6-5-9-16(17)20(25)24-22)14-11-12-18(23)19(13-14)28-15-7-3-2-4-8-15/h2-13H,1H3,(H,24,25)
InChIKeyGZGPIZBDKZVJQQ-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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 (S)-1-allyl-5-fluoro-3-oxoisoindoline-1-carboxylate
CID 169003775
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 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate (CID 176522414) is methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccc(F)c(Sc3ccccc3)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is GZGPIZBDKZVJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S/c1-27-21(26)22(17-10-6-5-9-16(17)20(25)24-22)14-11-12-18(23)19(13-14)28-15-7-3-2-4-8-15/h2-13H,1H3,(H,24,25).
What are the key properties of methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluoro-3-phenylsulfanylphenyl)-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).