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

C20H23N3O5S — CID 7281109

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

ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 7281109) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl (5S)-5-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 7281109
• Molecular Formula: C20H23N3O5S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.14
• IUPAC Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-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](c2cc(OC)ccc2OC)N3)C1
• InChI: InChI=1S/C20H23N3O5S/c1-4-28-20(25)23-8-7-12-15(10-23)29-19-16(12)18(24)21-17(22-19)13-9-11(26-2)5-6-14(13)27-3/h5-6,9,17,22H,4,7-8,10H2,1-3H3,(H,21,24)/t17-/m0/s1
• InChIKey: HQFDDBSTIWBVMO-KRWDZBQOSA-N
• XLogP: 3.13
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 7281109) is ethyl (5S)-5-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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](c2cc(OC)ccc2OC)N3)C1.

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

The InChIKey is HQFDDBSTIWBVMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-4-28-20(25)23-8-7-12-15(10-23)29-19-16(12)18(24)21-17(22-19)13-9-11(26-2)5-6-14(13)27-3/h5-6,9,17,22H,4,7-8,10H2,1-3H3,(H,21,24)/t17-/m0/s1.

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

ethyl (5S)-5-(2,5-dimethoxyphenyl)-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 417.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,5-dimethoxyphenyl)-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 7281109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).