3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C19H17FN2O2S — CID 110543556

IUPAC3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccc(F)cc2)C(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C19H17FN2O2S/c1-12(2)25-17-16(14-5-7-15(20)8-6-14)18(23)22(19(17)24)11-13-4-3-9-21-10-13/h3-10,12H,11H2,1-2H3
InChIKeyXMFSMLMIRNAQDO-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.64
Rot. Bonds5

About 3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110543556) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110543556
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Name3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccc(F)cc2)C(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C19H17FN2O2S/c1-12(2)25-17-16(14-5-7-15(20)8-6-14)18(23)22(19(17)24)11-13-4-3-9-21-10-13/h3-10,12H,11H2,1-2H3
InChIKeyXMFSMLMIRNAQDO-UHFFFAOYSA-N
XLogP3.64
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.64
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-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110543556) is 3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CC(C)SC1=C(c2ccc(F)cc2)C(=O)N(Cc2cccnc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is XMFSMLMIRNAQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-12(2)25-17-16(14-5-7-15(20)8-6-14)18(23)22(19(17)24)11-13-4-3-9-21-10-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 356.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).