(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone

C11H12N2O3S — CID 122273283

IUPAC(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C11H12N2O3S/c14-11(8-1-3-12-4-2-8)13-6-10-5-9(13)7-17(10,15)16/h1-4,9-10H,5-7H2
InChIKeyHXNQUTOOYJQJJN-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.09
Rot. Bonds1

About (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone

(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone (PubChem CID 122273283) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone.

Molecular Properties

Compound Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone
PubChem CID122273283
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C11H12N2O3S/c14-11(8-1-3-12-4-2-8)13-6-10-5-9(13)7-17(10,15)16/h1-4,9-10H,5-7H2
InChIKeyHXNQUTOOYJQJJN-UHFFFAOYSA-N
XLogP0.09
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone with MolForge

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Related Compounds

(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone
CID 122245302
(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122162113
pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160424
(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273176
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 122273397
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(furan-2-yl)methanone
CID 122273237
(5-bromofuran-2-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273238
(2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160507
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(2-methoxyphenyl)methanone
CID 122273154
(5-cyclopropyl-1H-pyrazol-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122245307
(2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273408
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridine-4-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70743773

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone?
The IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone (CID 122273283) is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone.
What is the SMILES notation for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone?
The canonical SMILES for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC2CC1CS2(=O)=O.
What is the InChIKey of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone?
The InChIKey is HXNQUTOOYJQJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-11(8-1-3-12-4-2-8)13-6-10-5-9(13)7-17(10,15)16/h1-4,9-10H,5-7H2.
What are the key properties of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone?
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone has a molecular weight of 252.29 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone is sourced from PubChem (CID 122273283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).