3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione

C21H21NO2S — CID 110572421

IUPAC3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H21NO2S/c1-3-13-22-20(23)18(17-11-9-15(2)10-12-17)19(21(22)24)25-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3
InChIKeyNZQXFPFLEIMDNF-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.42
Rot. Bonds6

About 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione

3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110572421) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
PubChem CID110572421
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H21NO2S/c1-3-13-22-20(23)18(17-11-9-15(2)10-12-17)19(21(22)24)25-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3
InChIKeyNZQXFPFLEIMDNF-UHFFFAOYSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256
3-benzylsulfanyl-4-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110572267
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572890
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110560148
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559408
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
3-ethylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110558839
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575648
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione (CID 110572421) is 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is NZQXFPFLEIMDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-3-13-22-20(23)18(17-11-9-15(2)10-12-17)19(21(22)24)25-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 351.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110572421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).