(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone

C14H15N3O3S — CID 171945569

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H15N3O3S/c18-14(12-8-15-13-2-1-5-16-17(12)13)9-6-10-3-4-11(7-9)21(10,19)20/h1-2,5,8-11H,3-4,6-7H2
InChIKeyPCHGMERVIHMVBN-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.27
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone (PubChem CID 171945569) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
PubChem CID171945569
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H15N3O3S/c18-14(12-8-15-13-2-1-5-16-17(12)13)9-6-10-3-4-11(7-9)21(10,19)20/h1-2,5,8-11H,3-4,6-7H2
InChIKeyPCHGMERVIHMVBN-UHFFFAOYSA-N
XLogP1.27
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.27
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
(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone
CID 171945519
8-Azabicyclo[3.2.1]octan-3-yl(imidazo[1,2-b]pyridazin-3-yl)methanone
CID 171945560
Imidazo[1,2-b]pyridazin-3-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171945561
Imidazo[1,2-b]pyridazin-3-yl(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171945566
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
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

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone (CID 171945569) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone is O=C(c1cnc2cccnn12)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
The InChIKey is PCHGMERVIHMVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-14(12-8-15-13-2-1-5-16-17(12)13)9-6-10-3-4-11(7-9)21(10,19)20/h1-2,5,8-11H,3-4,6-7H2.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone has a molecular weight of 305.36 g/mol, XLogP of 1.27, 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)-imidazo[1,2-b]pyridazin-3-ylmethanone is sourced from PubChem (CID 171945569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).