3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione

C19H15NO2S — CID 14323096

IUPAC3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
SMILESCSC1=C2c3ccccc3C(=O)N2C(Cc2ccccc2)C1=O
InChIInChI=1S/C19H15NO2S/c1-23-18-16-13-9-5-6-10-14(13)19(22)20(16)15(17(18)21)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyWZNIJUOIOJLJHM-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.37
Rot. Bonds3

About 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione

3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione (PubChem CID 14323096) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione.

Molecular Properties

Compound Name3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
PubChem CID14323096
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
SMILESCSC1=C2c3ccccc3C(=O)N2C(Cc2ccccc2)C1=O
InChIInChI=1S/C19H15NO2S/c1-23-18-16-13-9-5-6-10-14(13)19(22)20(16)15(17(18)21)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyWZNIJUOIOJLJHM-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
CID 14323095
ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate
CID 10617632
3-ethyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
CID 101465510
(2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione
CID 101481511
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
(3R,9bS)-3-benzyl-1-(4-methylphenyl)-3,9b-dihydroimidazo[1,2-b]isoindole-2,5-dione
CID 139198824
6-benzyl-1,4-dimethylpiperazine-2,3,5-trione
CID 13416223
2-[[benzyl(dimethyl)silyl]methyl]isoindole-1,3-dione
CID 15225532
(3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione
CID 140533636
(5S)-5-benzyl-1-methylimidazolidine-2,4-dione
CID 165148051
S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155280964
(3S,7aR)-3-benzyl-1-hydroxy-6,7-diphenyl-3,7a-dihydropyrrolo[1,2-a]imidazole-2,5-dione
CID 122403498

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione?
The IUPAC name of 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione (CID 14323096) is 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione.
What is the SMILES notation for 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione?
The canonical SMILES for 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione is CSC1=C2c3ccccc3C(=O)N2C(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione?
The InChIKey is WZNIJUOIOJLJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-23-18-16-13-9-5-6-10-14(13)19(22)20(16)15(17(18)21)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3.
What are the key properties of 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione?
3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione has a molecular weight of 321.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione is sourced from PubChem (CID 14323096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).