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

C28H25N3O3S — CID 26875780

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

[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate (PubChem CID 26875780) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 26875780
• Molecular Formula: C28H25N3O3S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.16
• IUPAC Name: [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate
• SMILES: CCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1
• InChI: InChI=1S/C28H25N3O3S/c1-2-31-15-14-22-23(16-31)35-27-24(22)26(32)29-25(30-27)18-10-12-19(13-11-18)34-28(33)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,25,30H,2,14-16H2,1H3,(H,29,32)/t25-/m1/s1
• InChIKey: NYJZQKYGHPEYFE-RUZDIDTESA-N
• XLogP: 5.35
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate (CID 26875780) is [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate.

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

The canonical SMILES for [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate is CCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1.

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

The InChIKey is NYJZQKYGHPEYFE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-2-31-15-14-22-23(16-31)35-27-24(22)26(32)29-25(30-27)18-10-12-19(13-11-18)34-28(33)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,25,30H,2,14-16H2,1H3,(H,29,32)/t25-/m1/s1.

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

[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 26875780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).