1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

C21H18FN3O2S — CID 2946038

IUPAC1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1cc2nc(SC3CC(=O)N(c4ccc(F)cc4)C3=O)nc(C)c2cc1C
InChIInChI=1S/C21H18FN3O2S/c1-11-8-16-13(3)23-21(24-17(16)9-12(11)2)28-18-10-19(26)25(20(18)27)15-6-4-14(22)5-7-15/h4-9,18H,10H2,1-3H3
InChIKeyUVCQKYDHQVPECA-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.12
Rot. Bonds3

About 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2946038) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2946038
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1cc2nc(SC3CC(=O)N(c4ccc(F)cc4)C3=O)nc(C)c2cc1C
InChIInChI=1S/C21H18FN3O2S/c1-11-8-16-13(3)23-21(24-17(16)9-12(11)2)28-18-10-19(26)25(20(18)27)15-6-4-14(22)5-7-15/h4-9,18H,10H2,1-3H3
InChIKeyUVCQKYDHQVPECA-UHFFFAOYSA-N
XLogP4.12
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.12
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 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 2946038) is 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is Cc1cc2nc(SC3CC(=O)N(c4ccc(F)cc4)C3=O)nc(C)c2cc1C.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is UVCQKYDHQVPECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-11-8-16-13(3)23-21(24-17(16)9-12(11)2)28-18-10-19(26)25(20(18)27)15-6-4-14(22)5-7-15/h4-9,18H,10H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 395.46 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2946038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).