1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione

C25H18FNO4S — CID 110543412

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H18FNO4S/c26-19-9-7-18(8-10-19)22-23(32-14-16-4-2-1-3-5-16)25(29)27(24(22)28)13-17-6-11-20-21(12-17)31-15-30-20/h1-12H,13-15H2
InChIKeyUDRHCIAHZRMRIC-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.77
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110543412) has the molecular formula C25H18FNO4S and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110543412
Molecular FormulaC25H18FNO4S
Molecular Weight447.49 g/mol
Exact Mass447.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H18FNO4S/c26-19-9-7-18(8-10-19)22-23(32-14-16-4-2-1-3-5-16)25(29)27(24(22)28)13-17-6-11-20-21(12-17)31-15-30-20/h1-12H,13-15H2
InChIKeyUDRHCIAHZRMRIC-UHFFFAOYSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.77
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

1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543399
3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544180
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543387
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543392
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541047
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586086
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559921
1-benzyl-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110543631
3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566216

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110543412) is 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione is O=C1C(SCc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is UDRHCIAHZRMRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO4S/c26-19-9-7-18(8-10-19)22-23(32-14-16-4-2-1-3-5-16)25(29)27(24(22)28)13-17-6-11-20-21(12-17)31-15-30-20/h1-12H,13-15H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 447.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).