2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione

C16H13FN2O4S — CID 54711311

IUPAC2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione
SMILESCSc1cc(F)ccc1Cn1ccn2c(=O)cc(O)c(O)c2c1=O
InChIInChI=1S/C16H13FN2O4S/c1-24-12-6-10(17)3-2-9(12)8-18-4-5-19-13(21)7-11(20)15(22)14(19)16(18)23/h2-7,20,22H,8H2,1H3
InChIKeyJYVUKNBQCXGQNC-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.78
Rot. Bonds3

About 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione

2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 54711311) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione
PubChem CID54711311
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione
SMILESCSc1cc(F)ccc1Cn1ccn2c(=O)cc(O)c(O)c2c1=O
InChIInChI=1S/C16H13FN2O4S/c1-24-12-6-10(17)3-2-9(12)8-18-4-5-19-13(21)7-11(20)15(22)14(19)16(18)23/h2-7,20,22H,8H2,1H3
InChIKeyJYVUKNBQCXGQNC-UHFFFAOYSA-N
XLogP1.78
TPSA83.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione (CID 54711311) is 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione is CSc1cc(F)ccc1Cn1ccn2c(=O)cc(O)c(O)c2c1=O.
What is the InChIKey of 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is JYVUKNBQCXGQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-24-12-6-10(17)3-2-9(12)8-18-4-5-19-13(21)7-11(20)15(22)14(19)16(18)23/h2-7,20,22H,8H2,1H3.
What are the key properties of 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione?
2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 348.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylsulfanylphenyl)methyl]-8,9-dihydroxypyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 54711311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).