3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one

C16H14F2N4OS — CID 146271699

IUPAC3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one
SMILESCCSc1nc2nccnc2c(=O)n1CC(F)(F)c1ccccc1
InChIInChI=1S/C16H14F2N4OS/c1-2-24-15-21-13-12(19-8-9-20-13)14(23)22(15)10-16(17,18)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyIOIWOBZSWZTGGP-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.09
Rot. Bonds5

About 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one

3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one (PubChem CID 146271699) has the molecular formula C16H14F2N4OS and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one
PubChem CID146271699
Molecular FormulaC16H14F2N4OS
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one
SMILESCCSc1nc2nccnc2c(=O)n1CC(F)(F)c1ccccc1
InChIInChI=1S/C16H14F2N4OS/c1-2-24-15-21-13-12(19-8-9-20-13)14(23)22(15)10-16(17,18)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyIOIWOBZSWZTGGP-UHFFFAOYSA-N
XLogP3.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one?
The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one (CID 146271699) is 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one.
What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one?
The canonical SMILES for 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one is CCSc1nc2nccnc2c(=O)n1CC(F)(F)c1ccccc1.
What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one?
The InChIKey is IOIWOBZSWZTGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4OS/c1-2-24-15-21-13-12(19-8-9-20-13)14(23)22(15)10-16(17,18)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one?
3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one has a molecular weight of 348.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-phenylethyl)-2-ethylsulfanylpteridin-4-one is sourced from PubChem (CID 146271699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).