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

C18H19N3O4S — CID 7270385

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

ethyl (5S)-5-(4-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 7270385) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl (5S)-5-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 7270385
• Molecular Formula: C18H19N3O4S
• Molecular Weight: 373.43 g/mol
• Exact Mass: 373.11
• IUPAC Name: ethyl (5S)-5-(4-hydroxyphenyl)-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](c2ccc(O)cc2)N3)C1
• InChI: InChI=1S/C18H19N3O4S/c1-2-25-18(24)21-8-7-12-13(9-21)26-17-14(12)16(23)19-15(20-17)10-3-5-11(22)6-4-10/h3-6,15,20,22H,2,7-9H2,1H3,(H,19,23)/t15-/m0/s1
• InChIKey: YSNSTWRTWDRBOK-HNNXBMFYSA-N
• XLogP: 2.82
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.43
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 7270385) is ethyl (5S)-5-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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](c2ccc(O)cc2)N3)C1.

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

The InChIKey is YSNSTWRTWDRBOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-2-25-18(24)21-8-7-12-13(9-21)26-17-14(12)16(23)19-15(20-17)10-3-5-11(22)6-4-10/h3-6,15,20,22H,2,7-9H2,1H3,(H,19,23)/t15-/m0/s1.

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

ethyl (5S)-5-(4-hydroxyphenyl)-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 373.43 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-hydroxyphenyl)-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 7270385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).