3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one

C12H7F3N4OS2 — CID 36568757

IUPAC3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(Sc2nccc(C(F)(F)F)n2)nc2sccc2c1=O
InChIInChI=1S/C12H7F3N4OS2/c1-19-9(20)6-3-5-21-8(6)18-11(19)22-10-16-4-2-7(17-10)12(13,14)15/h2-5H,1H3
InChIKeyFKESBIWYJNMPCI-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.95
Rot. Bonds2

About 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one

3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 36568757) has the molecular formula C12H7F3N4OS2 and a molecular weight of 344.34 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID36568757
Molecular FormulaC12H7F3N4OS2
Molecular Weight344.34 g/mol
Exact Mass344.00
IUPAC Name3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(Sc2nccc(C(F)(F)F)n2)nc2sccc2c1=O
InChIInChI=1S/C12H7F3N4OS2/c1-19-9(20)6-3-5-21-8(6)18-11(19)22-10-16-4-2-7(17-10)12(13,14)15/h2-5H,1H3
InChIKeyFKESBIWYJNMPCI-UHFFFAOYSA-N
XLogP2.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one (CID 36568757) is 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one is Cn1c(Sc2nccc(C(F)(F)F)n2)nc2sccc2c1=O.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FKESBIWYJNMPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4OS2/c1-19-9(20)6-3-5-21-8(6)18-11(19)22-10-16-4-2-7(17-10)12(13,14)15/h2-5H,1H3.
What are the key properties of 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 344.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 36568757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).