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

C33H26BrClN2O4S2 — CID 78578887

About (9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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 78578887) has the molecular formula C33H26BrClN2O4S2 and a molecular weight of 694.07 g/mol. Its IUPAC name is (9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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: 78578887
• Molecular Formula: C33H26BrClN2O4S2
• Molecular Weight: 694.07 g/mol
• Exact Mass: 692.02
• IUPAC Name: (9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1ccc(COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C33H26BrClN2O4S2/c1-15-2-4-16(5-3-15)14-41-23-11-6-17(34)12-20(23)24-25-21-13-22(28(25)42-30-29(24)43-33(40)36-30)27-26(21)31(38)37(32(27)39)19-9-7-18(35)8-10-19/h2-12,21-22,24-28H,13-14H2,1H3,(H,36,40)
• InChIKey: HRTXFJCFKVQKFW-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.07
LogP ≤ 5	7.42
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-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78578887) is (9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccc(COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)cc1.

What is the InChIKey of (9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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 HRTXFJCFKVQKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrClN2O4S2/c1-15-2-4-16(5-3-15)14-41-23-11-6-17(34)12-20(23)24-25-21-13-22(28(25)42-30-29(24)43-33(40)36-30)27-26(21)31(38)37(32(27)39)19-9-7-18(35)8-10-19/h2-12,21-22,24-28H,13-14H2,1H3,(H,36,40).

What are the key properties of (9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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 694.07 g/mol, XLogP of 7.42, 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-methylphenyl)methoxy]phenyl]-14-(4-chlorophenyl)-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 78578887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).