ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C37H30F3N3O7S2 — CID 78581789

About ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 78581789) has the molecular formula C37H30F3N3O7S2 and a molecular weight of 749.79 g/mol. Its IUPAC name is ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 78581789
• Molecular Formula: C37H30F3N3O7S2
• Molecular Weight: 749.79 g/mol
• Exact Mass: 749.15
• IUPAC Name: ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccccc5C(F)(F)F)cc3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C37H30F3N3O7S2/c1-2-49-35(47)18-7-11-19(12-8-18)43-33(45)28-21-15-22(29(28)34(43)46)30-27(21)26(31-32(51-30)42-36(48)52-31)17-9-13-20(14-10-17)50-16-25(44)41-24-6-4-3-5-23(24)37(38,39)40/h3-14,21-22,26-30H,2,15-16H2,1H3,(H,41,44)(H,42,48)
• InChIKey: WLYJZFWXGAXOOH-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.79
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The IUPAC name of ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 78581789) is ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

What is the SMILES notation for ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The canonical SMILES for ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccccc5C(F)(F)F)cc3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The InChIKey is WLYJZFWXGAXOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3N3O7S2/c1-2-49-35(47)18-7-11-19(12-8-18)43-33(45)28-21-15-22(29(28)34(43)46)30-27(21)26(31-32(51-30)42-36(48)52-31)17-9-13-20(14-10-17)50-16-25(44)41-24-6-4-3-5-23(24)37(38,39)40/h3-14,21-22,26-30H,2,15-16H2,1H3,(H,41,44)(H,42,48).

What are the key properties of ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate has a molecular weight of 749.79 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is sourced from PubChem (CID 78581789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).