8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one

C15H11F3N2OS — CID 135409486

IUPAC8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESC=C1CSCc2c1nc(-c1ccc(C(F)(F)F)cc1)[nH]c2=O
InChIInChI=1S/C15H11F3N2OS/c1-8-6-22-7-11-12(8)19-13(20-14(11)21)9-2-4-10(5-3-9)15(16,17)18/h2-5H,1,6-7H2,(H,19,20,21)
InChIKeyXNFJPKZWMHYJFW-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.72
Rot. Bonds1

About 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one

8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 135409486) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID135409486
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESC=C1CSCc2c1nc(-c1ccc(C(F)(F)F)cc1)[nH]c2=O
InChIInChI=1S/C15H11F3N2OS/c1-8-6-22-7-11-12(8)19-13(20-14(11)21)9-2-4-10(5-3-9)15(16,17)18/h2-5H,1,6-7H2,(H,19,20,21)
InChIKeyXNFJPKZWMHYJFW-UHFFFAOYSA-N
XLogP3.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one (CID 135409486) is 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one is C=C1CSCc2c1nc(-c1ccc(C(F)(F)F)cc1)[nH]c2=O.
What is the InChIKey of 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is XNFJPKZWMHYJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c1-8-6-22-7-11-12(8)19-13(20-14(11)21)9-2-4-10(5-3-9)15(16,17)18/h2-5H,1,6-7H2,(H,19,20,21).
What are the key properties of 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one?
8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 324.33 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135409486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).