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

C25H22ClN3O5S — CID 3306365

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

ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 3306365) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 3306365
• Molecular Formula: C25H22ClN3O5S
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.10
• IUPAC Name: ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-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(c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1
• InChI: InChI=1S/C25H22ClN3O5S/c1-2-33-25(32)29-12-11-18-19(13-29)35-23-20(18)22(30)27-21(28-23)14-5-9-17(10-6-14)34-24(31)15-3-7-16(26)8-4-15/h3-10,21,28H,2,11-13H2,1H3,(H,27,30)
• InChIKey: LUEYINBYTPCOJT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 3306365) is ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-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 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-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(c2ccc(OC(=O)c4ccc(Cl)cc4)cc2)N3)C1.

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

The InChIKey is LUEYINBYTPCOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-2-33-25(32)29-12-11-18-19(13-29)35-23-20(18)22(30)27-21(28-23)14-5-9-17(10-6-14)34-24(31)15-3-7-16(26)8-4-15/h3-10,21,28H,2,11-13H2,1H3,(H,27,30).

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

ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 511.99 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(4-chlorobenzoyl)oxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 3306365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).