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

C37H29BrF3N3O7S2 — CID 78581343

About ethyl 4-[(9S)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 78581343) has the molecular formula C37H29BrF3N3O7S2 and a molecular weight of 828.68 g/mol. Its IUPAC name is ethyl 4-[(9S)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 78581343
• Molecular Formula: C37H29BrF3N3O7S2
• Molecular Weight: 828.68 g/mol
• Exact Mass: 827.06
• IUPAC Name: ethyl 4-[(9S)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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(c3cc(Br)ccc3OCC(=O)Nc3ccccc3C(F)(F)F)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C37H29BrF3N3O7S2/c1-2-50-35(48)16-7-10-18(11-8-16)44-33(46)28-20-14-21(29(28)34(44)47)30-27(20)26(31-32(52-30)43-36(49)53-31)19-13-17(38)9-12-24(19)51-15-25(45)42-23-6-4-3-5-22(23)37(39,40)41/h3-13,20-21,26-30H,2,14-15H2,1H3,(H,42,45)(H,43,49)
• InChIKey: YNKZBYGNTVWDLR-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.68
LogP ≤ 5	7.09
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)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 78581343) is ethyl 4-[(9S)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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(c3cc(Br)ccc3OCC(=O)Nc3ccccc3C(F)(F)F)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of ethyl 4-[(9S)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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 YNKZBYGNTVWDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29BrF3N3O7S2/c1-2-50-35(48)16-7-10-18(11-8-16)44-33(46)28-20-14-21(29(28)34(44)47)30-27(20)26(31-32(52-30)43-36(49)53-31)19-13-17(38)9-12-24(19)51-15-25(45)42-23-6-4-3-5-22(23)37(39,40)41/h3-13,20-21,26-30H,2,14-15H2,1H3,(H,42,45)(H,43,49).

What are the key properties of ethyl 4-[(9S)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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 828.68 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(9S)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-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 78581343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).