(2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C14H17NO3S — CID 122160507

IUPAC(2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCc1ccc(C)c(C(=O)N2CC3CC2CS3(=O)=O)c1
InChIInChI=1S/C14H17NO3S/c1-9-3-4-10(2)13(5-9)14(16)15-7-12-6-11(15)8-19(12,17)18/h3-5,11-12H,6-8H2,1-2H3
InChIKeyLUMQCQHFVDLZHE-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.31
Rot. Bonds1

About (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122160507) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122160507
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCc1ccc(C)c(C(=O)N2CC3CC2CS3(=O)=O)c1
InChIInChI=1S/C14H17NO3S/c1-9-3-4-10(2)13(5-9)14(16)15-7-12-6-11(15)8-19(12,17)18/h3-5,11-12H,6-8H2,1-2H3
InChIKeyLUMQCQHFVDLZHE-UHFFFAOYSA-N
XLogP1.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone with MolForge

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Related Compounds

(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78086513
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
(2,5-dimethylphenyl)-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 142424231
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
(2,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572277
(2,5-dimethylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704843
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
(2,5-dimethylphenyl)-(4-methylmorpholin-2-yl)methanone
CID 79077705
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 98175322

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122160507) is (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is Cc1ccc(C)c(C(=O)N2CC3CC2CS3(=O)=O)c1.
What is the InChIKey of (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is LUMQCQHFVDLZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9-3-4-10(2)13(5-9)14(16)15-7-12-6-11(15)8-19(12,17)18/h3-5,11-12H,6-8H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 279.36 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122160507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).