3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

C25H20FNO3S — CID 110566216

IUPAC3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccccc2)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H20FNO3S/c1-30-21-10-6-5-9-20(21)22-23(31-16-18-7-3-2-4-8-18)25(29)27(24(22)28)15-17-11-13-19(26)14-12-17/h2-14H,15-16H2,1H3
InChIKeyIQEOLVCICBBPAV-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.05
Rot. Bonds7

About 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566216) has the molecular formula C25H20FNO3S and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566216
Molecular FormulaC25H20FNO3S
Molecular Weight433.50 g/mol
Exact Mass433.11
IUPAC Name3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccccc2)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H20FNO3S/c1-30-21-10-6-5-9-20(21)22-23(31-16-18-7-3-2-4-8-18)25(29)27(24(22)28)15-17-11-13-19(26)14-12-17/h2-14H,15-16H2,1H3
InChIKeyIQEOLVCICBBPAV-UHFFFAOYSA-N
XLogP5.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566216) is 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(SCc2ccccc2)C(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is IQEOLVCICBBPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3S/c1-30-21-10-6-5-9-20(21)22-23(31-16-18-7-3-2-4-8-18)25(29)27(24(22)28)15-17-11-13-19(26)14-12-17/h2-14H,15-16H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 433.50 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).