(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C21H18N2O4S — CID 41250486

IUPAC(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](C(=O)OCc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N2O4S/c1-28-11-10-18(21(26)27-13-15-8-6-14(12-22)7-9-15)23-19(24)16-4-2-3-5-17(16)20(23)25/h2-9,18H,10-11,13H2,1H3/t18-/m0/s1
InChIKeyWQKVOACDZUPCJL-SFHVURJKSA-N
MW394.45 g/mol
LogP3.02
Rot. Bonds7

About (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 41250486) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID41250486
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](C(=O)OCc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N2O4S/c1-28-11-10-18(21(26)27-13-15-8-6-14(12-22)7-9-15)23-19(24)16-4-2-3-5-17(16)20(23)25/h2-9,18H,10-11,13H2,1H3/t18-/m0/s1
InChIKeyWQKVOACDZUPCJL-SFHVURJKSA-N
XLogP3.02
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.02
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-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951866
[3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2398481
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate
CID 50876974
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7855604
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41492662
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7599252
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
CID 10763243
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 51486286
[(3S)-2-oxooxolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2404854
N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 108737036

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 41250486) is (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCC[C@@H](C(=O)OCc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is WQKVOACDZUPCJL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-28-11-10-18(21(26)27-13-15-8-6-14(12-22)7-9-15)23-19(24)16-4-2-3-5-17(16)20(23)25/h2-9,18H,10-11,13H2,1H3/t18-/m0/s1.
What are the key properties of (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 394.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 41250486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).