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

C15H14F3N3O2S — CID 24926985

IUPAC2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cccc(OC(F)(F)F)c1)CC2
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)23-10-3-1-2-9(6-10)7-21-5-4-12-11(8-21)13(22)20-14(24)19-12/h1-3,6H,4-5,7-8H2,(H2,19,20,22,24)
InChIKeyNHLRLQNCXVLMTE-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.89
Rot. Bonds3

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

2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926985) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926985
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cccc(OC(F)(F)F)c1)CC2
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)23-10-3-1-2-9(6-10)7-21-5-4-12-11(8-21)13(22)20-14(24)19-12/h1-3,6H,4-5,7-8H2,(H2,19,20,22,24)
InChIKeyNHLRLQNCXVLMTE-UHFFFAOYSA-N
XLogP2.89
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246365
6-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
(6M)-5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 168300922
1-(3-aminopropyl)-6-(5-fluoro-2-methoxyphenyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 86684705
4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 87914927
1-(2-Methoxyethyl)-2-sulfanylidene-6-[2-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 89557111
1-(2-Methoxyethyl)-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 89557404
6-(5-Fluoro-2-methoxyphenyl)-1-[3-(methylamino)propyl]-2-sulfanylidenepyrimidin-4-one
CID 89557628
1-(3-Aminopropyl)-6-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89557648
1-(2-Aminoethyl)-2-sulfanylidene-6-[2-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 89557752
1-(2-Methoxyethyl)-2-sulfanylidene-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 89557968
2-[4-Oxo-2-sulfanylidene-6-[2-(trifluoromethoxy)phenyl]pyrimidin-1-yl]acetamide
CID 89566120

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926985) is 2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1cccc(OC(F)(F)F)c1)CC2.
What is the InChIKey of 2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NHLRLQNCXVLMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c16-15(17,18)23-10-3-1-2-9(6-10)7-21-5-4-12-11(8-21)13(22)20-14(24)19-12/h1-3,6H,4-5,7-8H2,(H2,19,20,22,24).
What are the key properties of 2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 357.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).