[3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate

C32H31N3O6S — CID 3501345

About [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate

[3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3501345) has the molecular formula C32H31N3O6S and a molecular weight of 585.68 g/mol. Its IUPAC name is [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 3501345
• Molecular Formula: C32H31N3O6S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.19
• IUPAC Name: [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2cccc(C3NC(=O)c4c(sc5c4CCN(Cc4ccccc4)C5)N3)c2)cc(OC)c1OC
• InChI: InChI=1S/C32H31N3O6S/c1-38-24-15-21(16-25(39-2)28(24)40-3)32(37)41-22-11-7-10-20(14-22)29-33-30(36)27-23-12-13-35(17-19-8-5-4-6-9-19)18-26(23)42-31(27)34-29/h4-11,14-16,29,34H,12-13,17-18H2,1-3H3,(H,33,36)
• InChIKey: ACODIZANSZZNSO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate (CID 3501345) is [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2cccc(C3NC(=O)c4c(sc5c4CCN(Cc4ccccc4)C5)N3)c2)cc(OC)c1OC.

What is the InChIKey of [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is ACODIZANSZZNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O6S/c1-38-24-15-21(16-25(39-2)28(24)40-3)32(37)41-22-11-7-10-20(14-22)29-33-30(36)27-23-12-13-35(17-19-8-5-4-6-9-19)18-26(23)42-31(27)34-29/h4-11,14-16,29,34H,12-13,17-18H2,1-3H3,(H,33,36).

What are the key properties of [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate?

[3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 585.68 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3501345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).