(3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C20H21FN2O4S2 — CID 91916108

IUPAC(3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(c1cccs1)N1C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3F)C[C@H]2C1=O
InChIInChI=1S/C20H21FN2O4S2/c1-2-17(18-8-5-9-28-18)23-19(24)14-10-22(11-15(14)20(23)25)29(26,27)12-13-6-3-4-7-16(13)21/h3-9,14-15,17H,2,10-12H2,1H3/t14-,15+,17?
InChIKeyDETZPACLZIVEIE-FKEKPDDDSA-N
MW436.53 g/mol
LogP2.79
Rot. Bonds6

About (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916108) has the molecular formula C20H21FN2O4S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916108
Molecular FormulaC20H21FN2O4S2
Molecular Weight436.53 g/mol
Exact Mass436.09
IUPAC Name(3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(c1cccs1)N1C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3F)C[C@H]2C1=O
InChIInChI=1S/C20H21FN2O4S2/c1-2-17(18-8-5-9-28-18)23-19(24)14-10-22(11-15(14)20(23)25)29(26,27)12-13-6-3-4-7-16(13)21/h3-9,14-15,17H,2,10-12H2,1H3/t14-,15+,17?
InChIKeyDETZPACLZIVEIE-FKEKPDDDSA-N
XLogP2.79
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.79
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

(3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91906050
2-methyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 156610617
2-[(2-fluorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 86815171
2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-1,3-thiazole
CID 121150775
1-[(2-fluorophenyl)methylsulfonyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 53283463
3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 129417722
1-[(2-fluorophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 92802478
8-(1-thiophen-2-ylpropyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115947109
3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 134073274
3-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157239
N-[(1R)-2-ethyl-1-thiophen-2-ylbutyl]-2-(2-fluorophenyl)acetamide
CID 51966644
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane
CID 121146847

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916108) is (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCC(c1cccs1)N1C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3F)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is DETZPACLZIVEIE-FKEKPDDDSA-N. The full InChI is InChI=1S/C20H21FN2O4S2/c1-2-17(18-8-5-9-28-18)23-19(24)14-10-22(11-15(14)20(23)25)29(26,27)12-13-6-3-4-7-16(13)21/h3-9,14-15,17H,2,10-12H2,1H3/t14-,15+,17?.
What are the key properties of (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 436.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).