(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

C15H12FN3O2S — CID 800303

IUPAC(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccnc(S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)n1
InChIInChI=1S/C15H12FN3O2S/c1-9-6-7-17-15(18-9)22-12-8-13(20)19(14(12)21)11-4-2-10(16)3-5-11/h2-7,12H,8H2,1H3/t12-/m1/s1
InChIKeyDLJKNCVJBUWFSH-GFCCVEGCSA-N
MW317.35 g/mol
LogP2.35
Rot. Bonds3

About (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 800303) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID800303
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccnc(S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)n1
InChIInChI=1S/C15H12FN3O2S/c1-9-6-7-17-15(18-9)22-12-8-13(20)19(14(12)21)11-4-2-10(16)3-5-11/h2-7,12H,8H2,1H3/t12-/m1/s1
InChIKeyDLJKNCVJBUWFSH-GFCCVEGCSA-N
XLogP2.35
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 800303) is (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is Cc1ccnc(S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)n1.
What is the InChIKey of (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is DLJKNCVJBUWFSH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-9-6-7-17-15(18-9)22-12-8-13(20)19(14(12)21)11-4-2-10(16)3-5-11/h2-7,12H,8H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 317.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 800303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).