methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate

C19H17NO4S — CID 134972369

IUPACmethyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(CSCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4S/c1-24-19(23)16(12-25-11-13-7-3-2-4-8-13)20-17(21)14-9-5-6-10-15(14)18(20)22/h2-10,16H,11-12H2,1H3
InChIKeyPLFISWMDBHOPFU-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.76
Rot. Bonds6

About methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate

methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 134972369) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID134972369
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(CSCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4S/c1-24-19(23)16(12-25-11-13-7-3-2-4-8-13)20-17(21)14-9-5-6-10-15(14)18(20)22/h2-10,16H,11-12H2,1H3
InChIKeyPLFISWMDBHOPFU-UHFFFAOYSA-N
XLogP2.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-methionine
CID 225946
Pht-Ala-OH
CID 720644
Diethyl phthalimidomalonate
CID 79760
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
N-Phthaloylglycine tert.-butyl ester
CID 239996
Methyl 2-phthalimidoacetate
CID 277790
Thiazoloisoindol-5-one deriv. 43
CID 5327604
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
4-[(phenylcarbonyl)amino]tetrahydrothiophen-3-yl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 4563378

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 134972369) is methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate is COC(=O)C(CSCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is PLFISWMDBHOPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-24-19(23)16(12-25-11-13-7-3-2-4-8-13)20-17(21)14-9-5-6-10-15(14)18(20)22/h2-10,16H,11-12H2,1H3.
What are the key properties of methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 355.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 134972369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).