11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C23H27N3O5S — CID 20879463

IUPAC11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(C)C)c2=O)CN(C(C)=O)CC4)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-13(2)11-25-22-20(16-8-9-24(14(3)27)12-19(16)32-22)21(28)26(23(25)29)15-6-7-17(30-4)18(10-15)31-5/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyHGUGFZYBGGNSEF-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.79
Rot. Bonds5

About 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 20879463) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID20879463
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(C)C)c2=O)CN(C(C)=O)CC4)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-13(2)11-25-22-20(16-8-9-24(14(3)27)12-19(16)32-22)21(28)26(23(25)29)15-6-7-17(30-4)18(10-15)31-5/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyHGUGFZYBGGNSEF-UHFFFAOYSA-N
XLogP2.79
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione with MolForge

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Related Compounds

11-acetyl-4-(3,4-dimethoxyphenyl)-6-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879460
11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879441
11-acetyl-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 22589988
ethyl 4-(4-ethylphenyl)-6-(2-methylpropyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 46258670
2-[11-acetyl-4-(3-chlorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 16956158
11-acetyl-4-(3-chlorophenyl)-6-[(4-methoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879493
11-acetyl-6-[(3-methylphenyl)methyl]-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879389
11-acetyl-6-[(4-fluorophenyl)methyl]-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879387
11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879408
2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide
CID 20879415
2-[11-acetyl-4-(3-chlorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethoxyphenyl)acetamide
CID 46506614
ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 46258669

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 20879463) is 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is COc1ccc(-n2c(=O)c3c4c(sc3n(CC(C)C)c2=O)CN(C(C)=O)CC4)cc1OC.
What is the InChIKey of 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is HGUGFZYBGGNSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-13(2)11-25-22-20(16-8-9-24(14(3)27)12-19(16)32-22)21(28)26(23(25)29)15-6-7-17(30-4)18(10-15)31-5/h6-7,10,13H,8-9,11-12H2,1-5H3.
What are the key properties of 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 457.55 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 20879463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).