(2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal

C21H21NO3S — CID 25112301

IUPAC(2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal
SMILESCc1ccc([C@H]([C@H](C=O)SCc2ccccc2)N2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H21NO3S/c1-15-7-9-17(10-8-15)21(22-19(24)11-12-20(22)25)18(13-23)26-14-16-5-3-2-4-6-16/h2-10,13,18,21H,11-12,14H2,1H3/t18-,21+/m0/s1
InChIKeyOUFCICOWGBNYAG-GHTZIAJQSA-N
MW367.47 g/mol
LogP3.69
Rot. Bonds7

About (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal

(2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal (PubChem CID 25112301) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal.

Molecular Properties

Compound Name(2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal
PubChem CID25112301
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal
SMILESCc1ccc([C@H]([C@H](C=O)SCc2ccccc2)N2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H21NO3S/c1-15-7-9-17(10-8-15)21(22-19(24)11-12-20(22)25)18(13-23)26-14-16-5-3-2-4-6-16/h2-10,13,18,21H,11-12,14H2,1H3/t18-,21+/m0/s1
InChIKeyOUFCICOWGBNYAG-GHTZIAJQSA-N
XLogP3.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal?
The IUPAC name of (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal (CID 25112301) is (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal.
What is the SMILES notation for (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal?
The canonical SMILES for (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal is Cc1ccc([C@H]([C@H](C=O)SCc2ccccc2)N2C(=O)CCC2=O)cc1.
What is the InChIKey of (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal?
The InChIKey is OUFCICOWGBNYAG-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-15-7-9-17(10-8-15)21(22-19(24)11-12-20(22)25)18(13-23)26-14-16-5-3-2-4-6-16/h2-10,13,18,21H,11-12,14H2,1H3/t18-,21+/m0/s1.
What are the key properties of (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal?
(2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal has a molecular weight of 367.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal is sourced from PubChem (CID 25112301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).