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

C21H23N3O5S — CID 20879460

IUPAC11-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
SMILESCCn1c(=O)n(-c2ccc(OC)c(OC)c2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3
InChIInChI=1S/C21H23N3O5S/c1-5-23-20-18(14-8-9-22(12(2)25)11-17(14)30-20)19(26)24(21(23)27)13-6-7-15(28-3)16(10-13)29-4/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyDCODVIBBFRWZLK-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.16
Rot. Bonds4

About 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

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 (PubChem CID 20879460) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID20879460
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name11-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
SMILESCCn1c(=O)n(-c2ccc(OC)c(OC)c2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3
InChIInChI=1S/C21H23N3O5S/c1-5-23-20-18(14-8-9-22(12(2)25)11-17(14)30-20)19(26)24(21(23)27)13-6-7-15(28-3)16(10-13)29-4/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyDCODVIBBFRWZLK-UHFFFAOYSA-N
XLogP2.16
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-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-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
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
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-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 46506483
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)n(-c2ccc(OC)c(OC)c2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3.
What is the InChIKey of 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?
The InChIKey is DCODVIBBFRWZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-5-23-20-18(14-8-9-22(12(2)25)11-17(14)30-20)19(26)24(21(23)27)13-6-7-15(28-3)16(10-13)29-4/h6-7,10H,5,8-9,11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 429.50 g/mol, XLogP of 2.16, 4 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-ethyl-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 20879460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).