(8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H20BrN3O6S2 — CID 78581007

About (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78581007) has the molecular formula C28H20BrN3O6S2 and a molecular weight of 638.52 g/mol. Its IUPAC name is (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78581007
• Molecular Formula: C28H20BrN3O6S2
• Molecular Weight: 638.52 g/mol
• Exact Mass: 637.00
• IUPAC Name: (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccccc1COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21
• InChI: InChI=1S/C28H20BrN3O6S2/c1-14-4-2-3-5-15(14)13-38-20-11-6-16(29)12-19(20)21-22-24(39-25-23(21)40-28(35)30-25)27(34)31(26(22)33)17-7-9-18(10-8-17)32(36)37/h2-12,21-22,24H,13H2,1H3,(H,30,35)/t21-,22?,24?/m1/s1
• InChIKey: NUHDGFCGWFQVKA-ZLHNRXBCSA-N
• XLogP: 5.79
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.52
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78581007) is (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccccc1COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21.

What is the InChIKey of (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is NUHDGFCGWFQVKA-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H20BrN3O6S2/c1-14-4-2-3-5-15(14)13-38-20-11-6-16(29)12-19(20)21-22-24(39-25-23(21)40-28(35)30-25)27(34)31(26(22)33)17-7-9-18(10-8-17)32(36)37/h2-12,21-22,24H,13H2,1H3,(H,30,35)/t21-,22?,24?/m1/s1.

What are the key properties of (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 638.52 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78581007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).