2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one

C24H21N5O3S2 — CID 18573509

IUPAC2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C24H21N5O3S2/c1-15-9-10-28-21(12-15)25-23(26-24(28)31)34-14-22(30)29-19(16-5-7-17(32-2)8-6-16)13-18(27-29)20-4-3-11-33-20/h3-12,19H,13-14H2,1-2H3
InChIKeyDLXOTGCBJHRJEK-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.94
Rot. Bonds6

About 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one

2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 18573509) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID18573509
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Name2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C24H21N5O3S2/c1-15-9-10-28-21(12-15)25-23(26-24(28)31)34-14-22(30)29-19(16-5-7-17(32-2)8-6-16)13-18(27-29)20-4-3-11-33-20/h3-12,19H,13-14H2,1-2H3
InChIKeyDLXOTGCBJHRJEK-UHFFFAOYSA-N
XLogP3.94
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one (CID 18573509) is 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1.
What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is DLXOTGCBJHRJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-15-9-10-28-21(12-15)25-23(26-24(28)31)34-14-22(30)29-19(16-5-7-17(32-2)8-6-16)13-18(27-29)20-4-3-11-33-20/h3-12,19H,13-14H2,1-2H3.
What are the key properties of 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 491.60 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 18573509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).