3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C20H14N2O2S — CID 18130482

IUPAC3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1cccc2cccnc12
InChIInChI=1S/C20H14N2O2S/c23-25(24)18-11-3-6-14-5-2-10-17(19(14)18)22(25)13-16-8-1-7-15-9-4-12-21-20(15)16/h1-12H,13H2
InChIKeyKAZGKXSCCUPWIM-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.10
Rot. Bonds2

About 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 18130482) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID18130482
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1cccc2cccnc12
InChIInChI=1S/C20H14N2O2S/c23-25(24)18-11-3-6-14-5-2-10-17(19(14)18)22(25)13-16-8-1-7-15-9-4-12-21-20(15)16/h1-12H,13H2
InChIKeyKAZGKXSCCUPWIM-UHFFFAOYSA-N
XLogP4.10
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Related Compounds

3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 901103
3-[(4-phenylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 7778656
1-(quinolin-8-ylmethyl)indole-2,3-dione
CID 3008305
3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 8020802
1-(quinolin-8-ylmethyl)pyrrole-2,5-dione
CID 81428770
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 9138081
3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanoic acid
CID 4962774
3-[(1-propyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 9230693
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 39897529
8-[(2,5-dimethylpyrrol-1-yl)methyl]quinoline
CID 81423655
1-(azepan-1-yl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 3407406
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(pyrazin-2-ylmethyl)acetamide
CID 146148205

Frequently Asked Questions

What is the IUPAC name of 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 18130482) is 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1Cc1cccc2cccnc12.
What is the InChIKey of 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is KAZGKXSCCUPWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c23-25(24)18-11-3-6-14-5-2-10-17(19(14)18)22(25)13-16-8-1-7-15-9-4-12-21-20(15)16/h1-12H,13H2.
What are the key properties of 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 346.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 18130482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).