ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C28H29N3O8S — CID 4662806

About ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 4662806) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 4662806
• Molecular Formula: C28H29N3O8S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.17
• IUPAC Name: ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccccc2OC(=O)c2cc(OC)c(OC)c(OC)c2)N3)C1
• InChI: InChI=1S/C28H29N3O8S/c1-5-38-28(34)31-11-10-17-21(14-31)40-26-22(17)25(32)29-24(30-26)16-8-6-7-9-18(16)39-27(33)15-12-19(35-2)23(37-4)20(13-15)36-3/h6-9,12-13,24,30H,5,10-11,14H2,1-4H3,(H,29,32)
• InChIKey: PCGGVRHVJGPYPX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The IUPAC name of ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 4662806) is ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

What is the SMILES notation for ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccccc2OC(=O)c2cc(OC)c(OC)c(OC)c2)N3)C1.

What is the InChIKey of ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The InChIKey is PCGGVRHVJGPYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O8S/c1-5-38-28(34)31-11-10-17-21(14-31)40-26-22(17)25(32)29-24(30-26)16-8-6-7-9-18(16)39-27(33)15-12-19(35-2)23(37-4)20(13-15)36-3/h6-9,12-13,24,30H,5,10-11,14H2,1-4H3,(H,29,32).

What are the key properties of ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 567.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-oxo-5-[2-(3,4,5-trimethoxybenzoyl)oxyphenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 4662806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).