ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate

C28H24N2O4S — CID 54613699

About ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate

ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate (PubChem CID 54613699) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate
• PubChem CID: 54613699
• Molecular Formula: C28H24N2O4S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.15
• IUPAC Name: ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate
• SMILES: CCOC(=O)c1c(C)c2c(n1Cc1ccccc1)CSc1cc(C(=O)c3ccccc3)c(=O)[nH]c1-2
• InChI: InChI=1S/C28H24N2O4S/c1-3-34-28(33)25-17(2)23-21(30(25)15-18-10-6-4-7-11-18)16-35-22-14-20(27(32)29-24(22)23)26(31)19-12-8-5-9-13-19/h4-14H,3,15-16H2,1-2H3,(H,29,32)
• InChIKey: ADDGOCOBZMSBMG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate?

The IUPAC name of ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate (CID 54613699) is ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate.

What is the SMILES notation for ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate?

The canonical SMILES for ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate is CCOC(=O)c1c(C)c2c(n1Cc1ccccc1)CSc1cc(C(=O)c3ccccc3)c(=O)[nH]c1-2.

What is the InChIKey of ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate?

The InChIKey is ADDGOCOBZMSBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-3-34-28(33)25-17(2)23-21(30(25)15-18-10-6-4-7-11-18)16-35-22-14-20(27(32)29-24(22)23)26(31)19-12-8-5-9-13-19/h4-14H,3,15-16H2,1-2H3,(H,29,32).

What are the key properties of ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate?

ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate is sourced from PubChem (CID 54613699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).