(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

C16H13F2N3O2S — CID 29158192

IUPAC(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1cc(C)nc(S[C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2=O)n1
InChIInChI=1S/C16H13F2N3O2S/c1-8-5-9(2)20-16(19-8)24-13-7-14(22)21(15(13)23)10-3-4-11(17)12(18)6-10/h3-6,13H,7H2,1-2H3/t13-/m0/s1
InChIKeyVFDYTNCQQOZGLK-ZDUSSCGKSA-N
MW349.36 g/mol
LogP2.80
Rot. Bonds3

About (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 29158192) has the molecular formula C16H13F2N3O2S and a molecular weight of 349.36 g/mol. Its IUPAC name is (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID29158192
Molecular FormulaC16H13F2N3O2S
Molecular Weight349.36 g/mol
Exact Mass349.07
IUPAC Name(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1cc(C)nc(S[C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2=O)n1
InChIInChI=1S/C16H13F2N3O2S/c1-8-5-9(2)20-16(19-8)24-13-7-14(22)21(15(13)23)10-3-4-11(17)12(18)6-10/h3-6,13H,7H2,1-2H3/t13-/m0/s1
InChIKeyVFDYTNCQQOZGLK-ZDUSSCGKSA-N
XLogP2.80
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.80
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

(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
(3S)-1-(3,4-difluorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 29101479
(3R)-3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)pyrrolidine-2,5-dione
CID 98568401
1-(3,4-difluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2,5-dione
CID 17035935
(3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 29158175
1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 17035940
1-(3,4-difluorophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 17035942
(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 800303
(3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1072389
(3R)-1-(3-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 704103
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
2-[(3R)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 92693938

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 29158192) is (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is Cc1cc(C)nc(S[C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2=O)n1.
What is the InChIKey of (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is VFDYTNCQQOZGLK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13F2N3O2S/c1-8-5-9(2)20-16(19-8)24-13-7-14(22)21(15(13)23)10-3-4-11(17)12(18)6-10/h3-6,13H,7H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 349.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 29158192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).