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

C15H14F3N3O2S — CID 24925916

IUPAC2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)23-12-4-2-1-3-9(12)7-21-6-5-11-10(8-21)13(22)20-14(24)19-11/h1-4H,5-8H2,(H2,19,20,22,24)
InChIKeyCMVLGKDCOVCOEJ-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.89
Rot. Bonds3

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

2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24925916) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24925916
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)23-12-4-2-1-3-9(12)7-21-6-5-11-10(8-21)13(22)20-14(24)19-11/h1-4H,5-8H2,(H2,19,20,22,24)
InChIKeyCMVLGKDCOVCOEJ-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

6-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
6-(2-methoxyphenyl)-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one
CID 17354973
1-[2-(2-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246362
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 2149990
4-[2-(difluoromethoxy)phenyl]-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5165476
3-(3-amino-3-oxopropyl)-2,4-dioxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
CID 49803117
3,3-Difluoro-N-{3-[6-(5-fluoro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl]propyl}azetidine-1-carboximidamide
CID 86684704
1-(3-aminopropyl)-6-(5-fluoro-2-methoxyphenyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 86684705
4-oxo-2-sulfanylidene-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 87914912
6-(4-Fluoro-2-methoxyphenyl)-1-(2-hydroxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 89557069
1-(2-Methoxyethyl)-2-sulfanylidene-6-[2-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 89557111
1-(2-Hydroxyethyl)-2-sulfanylidene-6-[2-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 89557156

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24925916) is 2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1ccccc1OC(F)(F)F)CC2.
What is the InChIKey of 2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CMVLGKDCOVCOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c16-15(17,18)23-12-4-2-1-3-9(12)7-21-6-5-11-10(8-21)13(22)20-14(24)19-11/h1-4H,5-8H2,(H2,19,20,22,24).
What are the key properties of 2-sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-sulfanylidene-6-[[2-(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-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24925916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).