(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone

C14H18N2O3S — CID 171950619

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCCC(C2)S3(=O)=O)n1
InChIInChI=1S/C14H18N2O3S/c1-9-5-6-15-14(16-9)13(17)10-7-11-3-2-4-12(8-10)20(11,18)19/h5-6,10-12H,2-4,7-8H2,1H3
InChIKeyLYWUWIGDAIACKM-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.71
Rot. Bonds2

About (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone (PubChem CID 171950619) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone
PubChem CID171950619
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCCC(C2)S3(=O)=O)n1
InChIInChI=1S/C14H18N2O3S/c1-9-5-6-15-14(16-9)13(17)10-7-11-3-2-4-12(8-10)20(11,18)19/h5-6,10-12H,2-4,7-8H2,1H3
InChIKeyLYWUWIGDAIACKM-UHFFFAOYSA-N
XLogP1.71
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone with MolForge

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Related Compounds

(4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950618
(4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950608
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
CID 171943438
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950606
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(6-fluoro-2-methyl-3-pyridinyl)methanone
CID 171943861
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone
CID 171937495
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-a]pyrazin-3-ylmethanone
CID 171945553
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone
CID 171941871
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(5-fluoro-2-pyridinyl)methanone
CID 171950495
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 171937559
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950536
(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944535

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone (CID 171950619) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone is Cc1ccnc(C(=O)C2CC3CCCC(C2)S3(=O)=O)n1.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone?
The InChIKey is LYWUWIGDAIACKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9-5-6-15-14(16-9)13(17)10-7-11-3-2-4-12(8-10)20(11,18)19/h5-6,10-12H,2-4,7-8H2,1H3.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone has a molecular weight of 294.38 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone is sourced from PubChem (CID 171950619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).