2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide

C30H26F3N3O6S2 — CID 18851942

About 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 18851942) has the molecular formula C30H26F3N3O6S2 and a molecular weight of 645.68 g/mol. Its IUPAC name is 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 18851942
• Molecular Formula: C30H26F3N3O6S2
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.12
• IUPAC Name: 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)Nc6cccc(C(F)(F)F)c6)C(=O)C45)C23)ccc1O
• InChI: InChI=1S/C30H26F3N3O6S2/c1-2-42-18-8-12(6-7-17(18)37)20-21-15-10-16(24(21)43-26-25(20)44-29(41)35-26)23-22(15)27(39)36(28(23)40)11-19(38)34-14-5-3-4-13(9-14)30(31,32)33/h3-9,15-16,20-24,37H,2,10-11H2,1H3,(H,34,38)(H,35,41)
• InChIKey: DBBBKXHFDVFLJM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
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-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 18851942) is 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)Nc6cccc(C(F)(F)F)c6)C(=O)C45)C23)ccc1O.

What is the InChIKey of 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is DBBBKXHFDVFLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O6S2/c1-2-42-18-8-12(6-7-17(18)37)20-21-15-10-16(24(21)43-26-25(20)44-29(41)35-26)23-22(15)27(39)36(28(23)40)11-19(38)34-14-5-3-4-13(9-14)30(31,32)33/h3-9,15-16,20-24,37H,2,10-11H2,1H3,(H,34,38)(H,35,41).

What are the key properties of 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 645.68 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(3-ethoxy-4-hydroxyphenyl)-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]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18851942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).