[4-[(5S)-11-ethyl-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

C27H29N3O6S — CID 40878597

About [4-[(5S)-11-ethyl-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

[4-[(5S)-11-ethyl-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 40878597) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is [4-[(5S)-11-ethyl-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: [4-[(5S)-11-ethyl-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: 40878597
• Molecular Formula: C27H29N3O6S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.18
• IUPAC Name: [4-[(5S)-11-ethyl-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: CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc2)N3)C1
• InChI: InChI=1S/C27H29N3O6S/c1-5-30-11-10-18-21(14-30)37-26-22(18)25(31)28-24(29-26)15-6-8-17(9-7-15)36-27(32)16-12-19(33-2)23(35-4)20(13-16)34-3/h6-9,12-13,24,29H,5,10-11,14H2,1-4H3,(H,28,31)/t24-/m0/s1
• InChIKey: QXNFGLXJVZEDND-DEOSSOPVSA-N
• XLogP: 4.23
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.23
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 [4-[(5S)-11-ethyl-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 [4-[(5S)-11-ethyl-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 40878597) is [4-[(5S)-11-ethyl-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 [4-[(5S)-11-ethyl-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 [4-[(5S)-11-ethyl-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 CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc2)N3)C1.

What is the InChIKey of [4-[(5S)-11-ethyl-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 QXNFGLXJVZEDND-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-5-30-11-10-18-21(14-30)37-26-22(18)25(31)28-24(29-26)15-6-8-17(9-7-15)36-27(32)16-12-19(33-2)23(35-4)20(13-16)34-3/h6-9,12-13,24,29H,5,10-11,14H2,1-4H3,(H,28,31)/t24-/m0/s1.

What are the key properties of [4-[(5S)-11-ethyl-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?

[4-[(5S)-11-ethyl-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 523.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S)-11-ethyl-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 40878597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).