5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one

C14H18N2O3S — CID 84815354

IUPAC5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one
SMILESNCCc1cccc(CN2C(=O)C3CC2CS3(=O)=O)c1
InChIInChI=1S/C14H18N2O3S/c15-5-4-10-2-1-3-11(6-10)8-16-12-7-13(14(16)17)20(18,19)9-12/h1-3,6,12-13H,4-5,7-9,15H2
InChIKeyCXQZABAHJLWJKN-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.09
Rot. Bonds4

About 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one

5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one (PubChem CID 84815354) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one.

Molecular Properties

Compound Name5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one
PubChem CID84815354
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one
SMILESNCCc1cccc(CN2C(=O)C3CC2CS3(=O)=O)c1
InChIInChI=1S/C14H18N2O3S/c15-5-4-10-2-1-3-11(6-10)8-16-12-7-13(14(16)17)20(18,19)9-12/h1-3,6,12-13H,4-5,7-9,15H2
InChIKeyCXQZABAHJLWJKN-UHFFFAOYSA-N
XLogP0.09
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one?
The IUPAC name of 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one (CID 84815354) is 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one.
What is the SMILES notation for 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one?
The canonical SMILES for 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one is NCCc1cccc(CN2C(=O)C3CC2CS3(=O)=O)c1.
What is the InChIKey of 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one?
The InChIKey is CXQZABAHJLWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-5-4-10-2-1-3-11(6-10)8-16-12-7-13(14(16)17)20(18,19)9-12/h1-3,6,12-13H,4-5,7-9,15H2.
What are the key properties of 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one?
5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one has a molecular weight of 294.38 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one is sourced from PubChem (CID 84815354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).