11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C21H22N4O5S — CID 53074687

IUPAC11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCOc1ccc(C(=O)Cn2nc3n(CC(C)C)c(=O)c4sccc4n3c2=O)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-12(2)10-23-19(27)18-14(7-8-31-18)25-20(23)22-24(21(25)28)11-15(26)13-5-6-16(29-3)17(9-13)30-4/h5-9,12H,10-11H2,1-4H3
InChIKeyAORONIANANJEPY-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.43
Rot. Bonds7

About 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074687) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

Molecular Properties

Compound Name11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
PubChem CID53074687
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCOc1ccc(C(=O)Cn2nc3n(CC(C)C)c(=O)c4sccc4n3c2=O)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-12(2)10-23-19(27)18-14(7-8-31-18)25-20(23)22-24(21(25)28)11-15(26)13-5-6-16(29-3)17(9-13)30-4/h5-9,12H,10-11H2,1-4H3
InChIKeyAORONIANANJEPY-UHFFFAOYSA-N
XLogP2.43
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione with MolForge

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Related Compounds

11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074635
8-butyl-11-[2-(3-methoxyphenyl)-2-oxoethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074693
N-(3-chloro-4-methoxyphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199242
11-[2-(4-methylphenyl)-2-oxoethyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074704
N-(4-bromo-2-fluorophenyl)-2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199367
8-butyl-11-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074699
2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53199336
11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53199382
11-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-8-(2-phenylethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074665
2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide
CID 53199261
8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074628
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 53199392

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The IUPAC name of 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074687) is 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.
What is the SMILES notation for 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The canonical SMILES for 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is COc1ccc(C(=O)Cn2nc3n(CC(C)C)c(=O)c4sccc4n3c2=O)cc1OC.
What is the InChIKey of 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The InChIKey is AORONIANANJEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-12(2)10-23-19(27)18-14(7-8-31-18)25-20(23)22-24(21(25)28)11-15(26)13-5-6-16(29-3)17(9-13)30-4/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione has a molecular weight of 442.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is sourced from PubChem (CID 53074687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).