phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate

C21H15Cl4NO5S — CID 98277638

IUPACphenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCSCC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C21H15Cl4NO5S/c1-32-8-7-11(21(30)31-9-12(27)10-5-3-2-4-6-10)26-19(28)13-14(20(26)29)16(23)18(25)17(24)15(13)22/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyXOBINOSIFHEPSS-NSHDSACASA-N
MW535.23 g/mol
LogP5.44
Rot. Bonds8

About phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate

phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 98277638) has the molecular formula C21H15Cl4NO5S and a molecular weight of 535.23 g/mol. Its IUPAC name is phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Namephenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID98277638
Molecular FormulaC21H15Cl4NO5S
Molecular Weight535.23 g/mol
Exact Mass532.94
IUPAC Namephenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCSCC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C21H15Cl4NO5S/c1-32-8-7-11(21(30)31-9-12(27)10-5-3-2-4-6-10)26-19(28)13-14(20(26)29)16(23)18(25)17(24)15(13)22/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyXOBINOSIFHEPSS-NSHDSACASA-N
XLogP5.44
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.23
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7599252
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 2914758
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 3379838
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate
CID 98233530
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7855604
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186559
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 5205803
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate (CID 98277638) is phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate is CSCC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is XOBINOSIFHEPSS-NSHDSACASA-N. The full InChI is InChI=1S/C21H15Cl4NO5S/c1-32-8-7-11(21(30)31-9-12(27)10-5-3-2-4-6-10)26-19(28)13-14(20(26)29)16(23)18(25)17(24)15(13)22/h2-6,11H,7-9H2,1H3/t11-/m0/s1.
What are the key properties of phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate?
phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 535.23 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 98277638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).