[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

C21H17NO5S — CID 31803226

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C21H17NO5S/c1-14-8-10-15(11-9-14)18(23)13-27-20(24)12-22-17-6-2-4-16-5-3-7-19(21(16)17)28(22,25)26/h2-11H,12-13H2,1H3
InChIKeyIJZHVJNRKATNFZ-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.08
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (PubChem CID 31803226) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
PubChem CID31803226
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C21H17NO5S/c1-14-8-10-15(11-9-14)18(23)13-27-20(24)12-22-17-6-2-4-16-5-3-7-19(21(16)17)28(22,25)26/h2-11H,12-13H2,1H3
InChIKeyIJZHVJNRKATNFZ-UHFFFAOYSA-N
XLogP3.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 7829408
[2-(azepan-1-yl)-2-oxoethyl] 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 7829472
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 707076
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-methoxyacetamide
CID 47129391
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'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 26786941
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 8935787
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 33286311
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,N-diethylacetamide
CID 4809885
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 8570308
N-[(2,4-dimethylphenyl)methyl]-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-methylacetamide
CID 18196928
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-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26953299

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (CID 31803226) is [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is Cc1ccc(C(=O)COC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The InChIKey is IJZHVJNRKATNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-14-8-10-15(11-9-14)18(23)13-27-20(24)12-22-17-6-2-4-16-5-3-7-19(21(16)17)28(22,25)26/h2-11H,12-13H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate has a molecular weight of 395.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is sourced from PubChem (CID 31803226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).