2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

C19H12F2N6OS2 — CID 133425563

IUPAC2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(Sc2ccc3nnc(C(F)F)n3n2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C19H12F2N6OS2/c1-26-18(28)11-9-12(10-5-3-2-4-6-10)29-17(11)22-19(26)30-14-8-7-13-23-24-16(15(20)21)27(13)25-14/h2-9,15H,1H3
InChIKeyWVROSFOHFPULAS-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.19
Rot. Bonds4

About 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 133425563) has the molecular formula C19H12F2N6OS2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID133425563
Molecular FormulaC19H12F2N6OS2
Molecular Weight442.48 g/mol
Exact Mass442.05
IUPAC Name2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(Sc2ccc3nnc(C(F)F)n3n2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C19H12F2N6OS2/c1-26-18(28)11-9-12(10-5-3-2-4-6-10)29-17(11)22-19(26)30-14-8-7-13-23-24-16(15(20)21)27(13)25-14/h2-9,15H,1H3
InChIKeyWVROSFOHFPULAS-UHFFFAOYSA-N
XLogP4.19
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 133427798
2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 110877011
2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 166190215
3-amino-2-methylsulfanyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 848952
6-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427121
2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 44590763
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 36982119
3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 42892449
3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 948701
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 35772636
N-(furan-2-ylmethyl)-2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2567762

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 133425563) is 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is Cn1c(Sc2ccc3nnc(C(F)F)n3n2)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WVROSFOHFPULAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N6OS2/c1-26-18(28)11-9-12(10-5-3-2-4-6-10)29-17(11)22-19(26)30-14-8-7-13-23-24-16(15(20)21)27(13)25-14/h2-9,15H,1H3.
What are the key properties of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 442.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 133425563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).