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

C32H24BrClN2O4S2 — CID 78579372

About (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-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-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 78579372) has the molecular formula C32H24BrClN2O4S2 and a molecular weight of 680.05 g/mol. Its IUPAC name is (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-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-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: 78579372
• Molecular Formula: C32H24BrClN2O4S2
• Molecular Weight: 680.05 g/mol
• Exact Mass: 678.00
• IUPAC Name: (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-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)N1c1ccccc1)C1C(c2cc(Br)ccc2OCc2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C32H24BrClN2O4S2/c33-16-8-11-22(40-14-15-6-9-17(34)10-7-15)19(12-16)23-24-20-13-21(27(24)41-29-28(23)42-32(39)35-29)26-25(20)30(37)36(31(26)38)18-4-2-1-3-5-18/h1-12,20-21,23-27H,13-14H2,(H,35,39)
• InChIKey: OHAZQBRHGLCXPV-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.05
LogP ≤ 5	7.11
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-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-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 78579372) is (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-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-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-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)N1c1ccccc1)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-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 OHAZQBRHGLCXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrClN2O4S2/c33-16-8-11-22(40-14-15-6-9-17(34)10-7-15)19(12-16)23-24-20-13-21(27(24)41-29-28(23)42-32(39)35-29)26-25(20)30(37)36(31(26)38)18-4-2-1-3-5-18/h1-12,20-21,23-27H,13-14H2,(H,35,39).

What are the key properties of (9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-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-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 680.05 g/mol, XLogP of 7.11, 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-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 78579372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).