methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate

C23H18FNO3S — CID 176522415

IUPACmethyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(Sc3ccc(C)cc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C23H18FNO3S/c1-14-7-10-16(11-8-14)29-20-13-15(9-12-19(20)24)23(22(27)28-2)18-6-4-3-5-17(18)21(26)25-23/h3-13H,1-2H3,(H,25,26)
InChIKeyCWWQZZYTVCDHQI-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.45
Rot. Bonds4

About methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate

methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522415) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522415
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Namemethyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(Sc3ccc(C)cc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C23H18FNO3S/c1-14-7-10-16(11-8-14)29-20-13-15(9-12-19(20)24)23(22(27)28-2)18-6-4-3-5-17(18)21(26)25-23/h3-13H,1-2H3,(H,25,26)
InChIKeyCWWQZZYTVCDHQI-UHFFFAOYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.45
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-(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-(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
Methyl 3-oxo-1-(4-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522413
Methyl 6-methyl-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522416

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate (CID 176522415) is methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccc(F)c(Sc3ccc(C)cc3)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is CWWQZZYTVCDHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3S/c1-14-7-10-16(11-8-14)29-20-13-15(9-12-19(20)24)23(22(27)28-2)18-6-4-3-5-17(18)21(26)25-23/h3-13H,1-2H3,(H,25,26).
What are the key properties of methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-[4-fluoro-3-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.45, 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-(4-methylphenyl)sulfanylphenyl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).