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

C36H30F3N3O6S2 — CID 78581886

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

2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 78581886) has the molecular formula C36H30F3N3O6S2 and a molecular weight of 721.78 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 78581886
• Molecular Formula: C36H30F3N3O6S2
• Molecular Weight: 721.78 g/mol
• Exact Mass: 721.15
• IUPAC Name: 2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C36H30F3N3O6S2/c1-2-47-24-13-17(11-12-23(24)48-16-25(43)40-19-8-6-7-18(14-19)36(37,38)39)26-27-21-15-22(30(27)49-32-31(26)50-35(46)41-32)29-28(21)33(44)42(34(29)45)20-9-4-3-5-10-20/h3-14,21-22,26-30H,2,15-16H2,1H3,(H,40,43)(H,41,46)
• InChIKey: AUPIHEBYARDFBT-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.78
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 78581886) is 2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is AUPIHEBYARDFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N3O6S2/c1-2-47-24-13-17(11-12-23(24)48-16-25(43)40-19-8-6-7-18(14-19)36(37,38)39)26-27-21-15-22(30(27)49-32-31(26)50-35(46)41-32)29-28(21)33(44)42(34(29)45)20-9-4-3-5-10-20/h3-14,21-22,26-30H,2,15-16H2,1H3,(H,40,43)(H,41,46).

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

2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 721.78 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 78581886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).