(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C18H20N4O3S2 — CID 8823987

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCSc1nc2nc(C)c(CC(=O)OCCCC(=O)c3cccs3)c(C)n2n1
InChIInChI=1S/C18H20N4O3S2/c1-11-13(12(2)22-17(19-11)20-18(21-22)26-3)10-16(24)25-8-4-6-14(23)15-7-5-9-27-15/h5,7,9H,4,6,8,10H2,1-3H3
InChIKeyRPSXRYYVZPSCMN-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.27
Rot. Bonds8

About (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8823987) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID8823987
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCSc1nc2nc(C)c(CC(=O)OCCCC(=O)c3cccs3)c(C)n2n1
InChIInChI=1S/C18H20N4O3S2/c1-11-13(12(2)22-17(19-11)20-18(21-22)26-3)10-16(24)25-8-4-6-14(23)15-7-5-9-27-15/h5,7,9H,4,6,8,10H2,1-3H3
InChIKeyRPSXRYYVZPSCMN-UHFFFAOYSA-N
XLogP3.27
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 18274302
[(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823997
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823362
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823227
methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate
CID 8824042
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8824223
1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 18292120
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 46610004
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 24640484
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 46610125
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823540

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8823987) is (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is CSc1nc2nc(C)c(CC(=O)OCCCC(=O)c3cccs3)c(C)n2n1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is RPSXRYYVZPSCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-11-13(12(2)22-17(19-11)20-18(21-22)26-3)10-16(24)25-8-4-6-14(23)15-7-5-9-27-15/h5,7,9H,4,6,8,10H2,1-3H3.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 404.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8823987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).