(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

C16H19N3O3S — CID 171941724

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1cc2ncc(C(=O)C3CC4CCCC(C3)S4(=O)=O)cn2n1
InChIInChI=1S/C16H19N3O3S/c1-10-5-15-17-8-12(9-19(15)18-10)16(20)11-6-13-3-2-4-14(7-11)23(13,21)22/h5,8-9,11,13-14H,2-4,6-7H2,1H3
InChIKeyPOSVEYNECLYNRO-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.97
Rot. Bonds2

About (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 171941724) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
PubChem CID171941724
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1cc2ncc(C(=O)C3CC4CCCC(C3)S4(=O)=O)cn2n1
InChIInChI=1S/C16H19N3O3S/c1-10-5-15-17-8-12(9-19(15)18-10)16(20)11-6-13-3-2-4-14(7-11)23(13,21)22/h5,8-9,11,13-14H,2-4,6-7H2,1H3
InChIKeyPOSVEYNECLYNRO-UHFFFAOYSA-N
XLogP1.97
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941715
9-Azabicyclo[3.3.1]nonan-3-yl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941716
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941717
Tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941719
(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
Imidazo[1,2-b]pyridazin-3-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945576
Imidazo[1,2-b]pyridazin-3-yl-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945577
(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 171945578
Pyrazolo[1,5-a]pyrimidin-6-yl(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171945592

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 171941724) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is Cc1cc2ncc(C(=O)C3CC4CCCC(C3)S4(=O)=O)cn2n1.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The InChIKey is POSVEYNECLYNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-5-15-17-8-12(9-19(15)18-10)16(20)11-6-13-3-2-4-14(7-11)23(13,21)22/h5,8-9,11,13-14H,2-4,6-7H2,1H3.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 333.41 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 171941724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).