3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C16H14F2N2OS2 — CID 49151163

IUPAC3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3ccc(SC(F)F)cc3)c(=O)c2c1C
InChIInChI=1S/C16H14F2N2OS2/c1-9-10(2)22-14-13(9)15(21)20(8-19-14)7-11-3-5-12(6-4-11)23-16(17)18/h3-6,8,16H,7H2,1-2H3
InChIKeySSCRBESHHSVAQC-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.44
Rot. Bonds4

About 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 49151163) has the molecular formula C16H14F2N2OS2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID49151163
Molecular FormulaC16H14F2N2OS2
Molecular Weight352.43 g/mol
Exact Mass352.05
IUPAC Name3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3ccc(SC(F)F)cc3)c(=O)c2c1C
InChIInChI=1S/C16H14F2N2OS2/c1-9-10(2)22-14-13(9)15(21)20(8-19-14)7-11-3-5-12(6-4-11)23-16(17)18/h3-6,8,16H,7H2,1-2H3
InChIKeySSCRBESHHSVAQC-UHFFFAOYSA-N
XLogP4.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 49151163) is 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(Cc3ccc(SC(F)F)cc3)c(=O)c2c1C.
What is the InChIKey of 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SSCRBESHHSVAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2OS2/c1-9-10(2)22-14-13(9)15(21)20(8-19-14)7-11-3-5-12(6-4-11)23-16(17)18/h3-6,8,16H,7H2,1-2H3.
What are the key properties of 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 352.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 49151163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).