7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione

C17H13F3N2O4S — CID 162608741

IUPAC7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione
SMILESCc1nc(C(F)(F)F)cc(=S)n1CC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C17H13F3N2O4S/c1-8-21-12(17(18,19)20)5-14(27)22(8)6-10-3-9-4-13(23)16(2,25)15(24)11(9)7-26-10/h3-5,7,25H,6H2,1-2H3
InChIKeyLZFTYCIYOPUNJF-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.57
Rot. Bonds2

About 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione

7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione (PubChem CID 162608741) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione.

Molecular Properties

Compound Name7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione
PubChem CID162608741
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione
SMILESCc1nc(C(F)(F)F)cc(=S)n1CC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C17H13F3N2O4S/c1-8-21-12(17(18,19)20)5-14(27)22(8)6-10-3-9-4-13(23)16(2,25)15(24)11(9)7-26-10/h3-5,7,25H,6H2,1-2H3
InChIKeyLZFTYCIYOPUNJF-UHFFFAOYSA-N
XLogP2.57
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione?
The IUPAC name of 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione (CID 162608741) is 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione.
What is the SMILES notation for 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione?
The canonical SMILES for 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione is Cc1nc(C(F)(F)F)cc(=S)n1CC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1.
What is the InChIKey of 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione?
The InChIKey is LZFTYCIYOPUNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c1-8-21-12(17(18,19)20)5-14(27)22(8)6-10-3-9-4-13(23)16(2,25)15(24)11(9)7-26-10/h3-5,7,25H,6H2,1-2H3.
What are the key properties of 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione?
7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione has a molecular weight of 398.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione is sourced from PubChem (CID 162608741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).