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

C27H27N3O6S — CID 22589988

About 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

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 (PubChem CID 22589988) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22589988
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: 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
• SMILES: COc1cccc(Cn2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)c1
• InChI: InChI=1S/C27H27N3O6S/c1-16(31)28-11-10-20-23(15-28)37-26-24(20)25(32)30(18-8-9-21(35-3)22(13-18)36-4)27(33)29(26)14-17-6-5-7-19(12-17)34-2/h5-9,12-13H,10-11,14-15H2,1-4H3
• InChIKey: JSYZTXOIFUBVPE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 92.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cccc(Cn2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)c1.

What is the InChIKey of 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?

The InChIKey is JSYZTXOIFUBVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-16(31)28-11-10-20-23(15-28)37-26-24(20)25(32)30(18-8-9-21(35-3)22(13-18)36-4)27(33)29(26)14-17-6-5-7-19(12-17)34-2/h5-9,12-13H,10-11,14-15H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 521.60 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 22589988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).