7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H16FN3O2S — CID 24933122

IUPAC7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)c1F
InChIInChI=1S/C15H16FN3O2S/c1-21-12-4-2-3-9(13(12)16)7-19-6-5-10-11(8-19)17-15(22)18-14(10)20/h2-4H,5-8H2,1H3,(H2,17,18,20,22)
InChIKeyGCOIMJMGECOYED-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.14
Rot. Bonds3

About 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24933122) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24933122
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)c1F
InChIInChI=1S/C15H16FN3O2S/c1-21-12-4-2-3-9(13(12)16)7-19-6-5-10-11(8-19)17-15(22)18-14(10)20/h2-4H,5-8H2,1H3,(H2,17,18,20,22)
InChIKeyGCOIMJMGECOYED-UHFFFAOYSA-N
XLogP2.14
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24933122) is 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cccc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)c1F.
What is the InChIKey of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GCOIMJMGECOYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-21-12-4-2-3-9(13(12)16)7-19-6-5-10-11(8-19)17-15(22)18-14(10)20/h2-4H,5-8H2,1H3,(H2,17,18,20,22).
What are the key properties of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 321.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24933122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).