2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one

C23H19N5O3S2 — CID 92509641

IUPAC2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccccc3n2)cc1
InChIInChI=1S/C23H19N5O3S2/c1-31-16-9-7-15(8-10-16)18-13-17(19-5-4-12-32-19)26-28(18)21(29)14-33-22-24-20-6-2-3-11-27(20)23(30)25-22/h2-12,18H,13-14H2,1H3/t18-/m0/s1
InChIKeyVUOPUWPBYBUVFU-SFHVURJKSA-N
MW477.57 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one

2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 92509641) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID92509641
Molecular FormulaC23H19N5O3S2
Molecular Weight477.57 g/mol
Exact Mass477.09
IUPAC Name2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccccc3n2)cc1
InChIInChI=1S/C23H19N5O3S2/c1-31-16-9-7-15(8-10-16)18-13-17(19-5-4-12-32-19)26-28(18)21(29)14-33-22-24-20-6-2-3-11-27(20)23(30)25-22/h2-12,18H,13-14H2,1H3/t18-/m0/s1
InChIKeyVUOPUWPBYBUVFU-SFHVURJKSA-N
XLogP3.63
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one with MolForge

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Related Compounds

2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 18573484
2-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92509635
8-methyl-2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 16805989
2-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92519480
2-(4-chlorophenyl)sulfanyl-1-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072468
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072469
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060633
2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 136630447
5-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7462966
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 5270937

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one (CID 92509641) is 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccccc3n2)cc1.
What is the InChIKey of 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is VUOPUWPBYBUVFU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c1-31-16-9-7-15(8-10-16)18-13-17(19-5-4-12-32-19)26-28(18)21(29)14-33-22-24-20-6-2-3-11-27(20)23(30)25-22/h2-12,18H,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 477.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 92509641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).