5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one

C17H12N6O4S — CID 46337815

IUPAC5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3nc(-c4ccco4)nc4cc(=O)[nH]n34)cc(=O)n2o1
InChIInChI=1S/C17H12N6O4S/c1-9-5-13-18-10(6-15(25)23(13)27-9)8-28-17-20-16(11-3-2-4-26-11)19-12-7-14(24)21-22(12)17/h2-7H,8H2,1H3,(H,21,24)
InChIKeyIKXMEIQIUHLFCI-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.88
Rot. Bonds4

About 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one

5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one (PubChem CID 46337815) has the molecular formula C17H12N6O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
PubChem CID46337815
Molecular FormulaC17H12N6O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Name5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3nc(-c4ccco4)nc4cc(=O)[nH]n34)cc(=O)n2o1
InChIInChI=1S/C17H12N6O4S/c1-9-5-13-18-10(6-15(25)23(13)27-9)8-28-17-20-16(11-3-2-4-26-11)19-12-7-14(24)21-22(12)17/h2-7H,8H2,1H3,(H,21,24)
InChIKeyIKXMEIQIUHLFCI-UHFFFAOYSA-N
XLogP1.88
TPSA123.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_pyridine_A(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
The IUPAC name of 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one (CID 46337815) is 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one is Cc1cc2nc(CSc3nc(-c4ccco4)nc4cc(=O)[nH]n34)cc(=O)n2o1.
What is the InChIKey of 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
The InChIKey is IKXMEIQIUHLFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O4S/c1-9-5-13-18-10(6-15(25)23(13)27-9)8-28-17-20-16(11-3-2-4-26-11)19-12-7-14(24)21-22(12)17/h2-7H,8H2,1H3,(H,21,24).
What are the key properties of 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one has a molecular weight of 396.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one is sourced from PubChem (CID 46337815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).