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

C23H21N3O5S2 — CID 40874530

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

ethyl (5S)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 40874530) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl (5S)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-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)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 40874530
• Molecular Formula: C23H21N3O5S2
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.09
• IUPAC Name: ethyl (5S)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-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](c2cccc(OC(=O)c4cccs4)c2)N3)C1
• InChI: InChI=1S/C23H21N3O5S2/c1-2-30-23(29)26-9-8-15-17(12-26)33-21-18(15)20(27)24-19(25-21)13-5-3-6-14(11-13)31-22(28)16-7-4-10-32-16/h3-7,10-11,19,25H,2,8-9,12H2,1H3,(H,24,27)/t19-/m0/s1
• InChIKey: PYXFGYWFDUPTOB-IBGZPJMESA-N
• XLogP: 4.40
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-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)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 40874530) is ethyl (5S)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-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)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-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)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-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](c2cccc(OC(=O)c4cccs4)c2)N3)C1.

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

The InChIKey is PYXFGYWFDUPTOB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-2-30-23(29)26-9-8-15-17(12-26)33-21-18(15)20(27)24-19(25-21)13-5-3-6-14(11-13)31-22(28)16-7-4-10-32-16/h3-7,10-11,19,25H,2,8-9,12H2,1H3,(H,24,27)/t19-/m0/s1.

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

ethyl (5S)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-3-oxo-5-[3-(thiophene-2-carbonyloxy)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 40874530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).