(9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H23BrClF3N2O4S2 — CID 78579435

About (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 78579435) has the molecular formula C33H23BrClF3N2O4S2 and a molecular weight of 748.04 g/mol. Its IUPAC name is (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 78579435
• Molecular Formula: C33H23BrClF3N2O4S2
• Molecular Weight: 748.04 g/mol
• Exact Mass: 745.99
• IUPAC Name: (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: O=C1C2C3CC(C2C(=O)N1c1ccccc1C(F)(F)F)C1C(c2cc(Br)ccc2OCc2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C33H23BrClF3N2O4S2/c34-15-7-10-22(44-13-14-5-8-16(35)9-6-14)17(11-15)23-24-18-12-19(27(24)45-29-28(23)46-32(43)39-29)26-25(18)30(41)40(31(26)42)21-4-2-1-3-20(21)33(36,37)38/h1-11,18-19,23-27H,12-13H2,(H,39,43)
• InChIKey: QFLXDFZCEGYIAT-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.04
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78579435) is (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1C2C3CC(C2C(=O)N1c1ccccc1C(F)(F)F)C1C(c2cc(Br)ccc2OCc2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is QFLXDFZCEGYIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrClF3N2O4S2/c34-15-7-10-22(44-13-14-5-8-16(35)9-6-14)17(11-15)23-24-18-12-19(27(24)45-29-28(23)46-32(43)39-29)26-25(18)30(41)40(31(26)42)21-4-2-1-3-20(21)33(36,37)38/h1-11,18-19,23-27H,12-13H2,(H,39,43).

What are the key properties of (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 748.04 g/mol, XLogP of 8.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 78579435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).