(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

C15H17N3O3S — CID 171941715

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1cc2ncc(C(=O)C3CC4CCC(C3)S4(=O)=O)cn2n1
InChIInChI=1S/C15H17N3O3S/c1-9-4-14-16-7-11(8-18(14)17-9)15(19)10-5-12-2-3-13(6-10)22(12,20)21/h4,7-8,10,12-13H,2-3,5-6H2,1H3
InChIKeyVHXNSZRFKKRABD-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.58
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 171941715) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
PubChem CID171941715
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1cc2ncc(C(=O)C3CC4CCC(C3)S4(=O)=O)cn2n1
InChIInChI=1S/C15H17N3O3S/c1-9-4-14-16-7-11(8-18(14)17-9)15(19)10-5-12-2-3-13(6-10)22(12,20)21/h4,7-8,10,12-13H,2-3,5-6H2,1H3
InChIKeyVHXNSZRFKKRABD-UHFFFAOYSA-N
XLogP1.58
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-Azabicyclo[3.2.1]octan-3-yl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941706
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941707
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171941712
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941713
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941714
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941722
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941723
(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941724
Imidazo[1,2-b]pyridazin-3-yl(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171945567
Imidazo[1,2-b]pyridazin-3-yl-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171945568
(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 171945569
(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 171945578

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 171941715) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is Cc1cc2ncc(C(=O)C3CC4CCC(C3)S4(=O)=O)cn2n1.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The InChIKey is VHXNSZRFKKRABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9-4-14-16-7-11(8-18(14)17-9)15(19)10-5-12-2-3-13(6-10)22(12,20)21/h4,7-8,10,12-13H,2-3,5-6H2,1H3.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 319.39 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 171941715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).