(5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C28H27N3O2S — CID 26874474

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

(5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 26874474) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is (5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 26874474
• Molecular Formula: C28H27N3O2S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: (5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CCOc1ccc2ccccc2c1[C@@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1
• InChI: InChI=1S/C28H27N3O2S/c1-2-33-22-13-12-19-10-6-7-11-20(19)24(22)26-29-27(32)25-21-14-15-31(16-18-8-4-3-5-9-18)17-23(21)34-28(25)30-26/h3-13,26,30H,2,14-17H2,1H3,(H,29,32)/t26-/m1/s1
• InChIKey: ZESDWBJBRODFIF-AREMUKBSSA-N
• XLogP: 5.71
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 26874474) is (5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

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

The canonical SMILES for (5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCOc1ccc2ccccc2c1[C@@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1.

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

The InChIKey is ZESDWBJBRODFIF-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-2-33-22-13-12-19-10-6-7-11-20(19)24(22)26-29-27(32)25-21-14-15-31(16-18-8-4-3-5-9-18)17-23(21)34-28(25)30-26/h3-13,26,30H,2,14-17H2,1H3,(H,29,32)/t26-/m1/s1.

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

(5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 469.61 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-11-benzyl-5-(2-ethoxynaphthalen-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 26874474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).