2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one

C13H8F2N2OS2 — CID 1490199

IUPAC2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SC(F)F)n1-c1ccccc1
InChIInChI=1S/C13H8F2N2OS2/c14-12(15)20-13-16-9-6-7-19-10(9)11(18)17(13)8-4-2-1-3-5-8/h1-7,12H
InChIKeyITGQATWLVAWECR-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.76
Rot. Bonds3

About 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one

2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 1490199) has the molecular formula C13H8F2N2OS2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID1490199
Molecular FormulaC13H8F2N2OS2
Molecular Weight310.35 g/mol
Exact Mass310.00
IUPAC Name2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SC(F)F)n1-c1ccccc1
InChIInChI=1S/C13H8F2N2OS2/c14-12(15)20-13-16-9-6-7-19-10(9)11(18)17(13)8-4-2-1-3-5-8/h1-7,12H
InChIKeyITGQATWLVAWECR-UHFFFAOYSA-N
XLogP3.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminoethyl)-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 59455379
N-(3-methylbutan-2-yl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 17411558
2-hydrazinyl-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 94830239
3-phenyl-2-propylthieno[3,2-d]pyrimidin-4-one
CID 144812168
2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 33329164
N-(4-bromophenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328805
2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4124964
N-(2-ethylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 4118442
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329910
3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 5201796
N-(3-acetylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328893
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one (CID 1490199) is 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SC(F)F)n1-c1ccccc1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is ITGQATWLVAWECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2OS2/c14-12(15)20-13-16-9-6-7-19-10(9)11(18)17(13)8-4-2-1-3-5-8/h1-7,12H.
What are the key properties of 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one?
2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 310.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 1490199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).