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

C18H17Cl2N3O3S — CID 40796456

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

ethyl (5S)-5-(2,6-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 40796456) has the molecular formula C18H17Cl2N3O3S and a molecular weight of 426.33 g/mol. Its IUPAC name is ethyl (5S)-5-(2,6-dichlorophenyl)-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 (5S)-5-(2,6-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 40796456
• Molecular Formula: C18H17Cl2N3O3S
• Molecular Weight: 426.33 g/mol
• Exact Mass: 425.04
• IUPAC Name: ethyl (5S)-5-(2,6-dichlorophenyl)-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)N[C@H](c2c(Cl)cccc2Cl)N3)C1
• InChI: InChI=1S/C18H17Cl2N3O3S/c1-2-26-18(25)23-7-6-9-12(8-23)27-17-13(9)16(24)21-15(22-17)14-10(19)4-3-5-11(14)20/h3-5,15,22H,2,6-8H2,1H3,(H,21,24)/t15-/m0/s1
• InChIKey: MBGCIRFWDOTVSW-HNNXBMFYSA-N
• XLogP: 4.42
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.33
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2,6-dichlorophenyl)-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 (5S)-5-(2,6-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 40796456) is ethyl (5S)-5-(2,6-dichlorophenyl)-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 (5S)-5-(2,6-dichlorophenyl)-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 (5S)-5-(2,6-dichlorophenyl)-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)N[C@H](c2c(Cl)cccc2Cl)N3)C1.

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

The InChIKey is MBGCIRFWDOTVSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S/c1-2-26-18(25)23-7-6-9-12(8-23)27-17-13(9)16(24)21-15(22-17)14-10(19)4-3-5-11(14)20/h3-5,15,22H,2,6-8H2,1H3,(H,21,24)/t15-/m0/s1.

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

ethyl (5S)-5-(2,6-dichlorophenyl)-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 426.33 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,6-dichlorophenyl)-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 40796456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).