(3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one

C21H17NO2S — CID 132596351

IUPAC(3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one
SMILESCOc1ccc([C@]2(Sc3ccccc3)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H17NO2S/c1-24-16-13-11-15(12-14-16)21(25-17-7-3-2-4-8-17)19-10-6-5-9-18(19)20(23)22-21/h2-14H,1H3,(H,22,23)/t21-/m1/s1
InChIKeyRONSSJKLNIDJJR-OAQYLSRUSA-N
MW347.44 g/mol
LogP4.43
Rot. Bonds4

About (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one

(3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one (PubChem CID 132596351) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one
PubChem CID132596351
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name(3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one
SMILESCOc1ccc([C@]2(Sc3ccccc3)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H17NO2S/c1-24-16-13-11-15(12-14-16)21(25-17-7-3-2-4-8-17)19-10-6-5-9-18(19)20(23)22-21/h2-14H,1H3,(H,22,23)/t21-/m1/s1
InChIKeyRONSSJKLNIDJJR-OAQYLSRUSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-Methoxyphenyl)methylsulfanyl]isoindole-1,3-dione
CID 71458533
9b-(4-Methoxyphenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455087
N-Benzyl-3-(4-methoxyphenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 16022466
(3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one
CID 135030854
(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one
CID 138972555
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one
CID 162410829
(3S)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one
CID 176437827
(3S)-3-(difluoromethyl)-3-(4-methoxyphenyl)-2H-isoindol-1-one
CID 176437831
(2R,3R)-1-benzoyl-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanyl-N,N-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 60160110
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[(4-methoxyphenyl)(phenyl)methyl]butanamide
CID 3842537
(3S)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 16658308
3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 73300494

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one?
The IUPAC name of (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one (CID 132596351) is (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one?
The canonical SMILES for (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one is COc1ccc([C@]2(Sc3ccccc3)NC(=O)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one?
The InChIKey is RONSSJKLNIDJJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-24-16-13-11-15(12-14-16)21(25-17-7-3-2-4-8-17)19-10-6-5-9-18(19)20(23)22-21/h2-14H,1H3,(H,22,23)/t21-/m1/s1.
What are the key properties of (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one?
(3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one has a molecular weight of 347.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methoxyphenyl)-3-phenylsulfanyl-2H-isoindol-1-one is sourced from PubChem (CID 132596351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).